Citation: Maryam Tanhapour, Asad Vaisi-Raygani, Mozafar Khazaei, Zohreh Rahimi, Tayebeh Pourmotabbed. Cytotoxic T-lymphocyte Associated Antigen-4 (CTLA-4) Polymorphism, Cancer, and Autoimmune Diseases[J]. AIMS Medical Science, 2017, 4(4): 395-412. doi: 10.3934/medsci.2017.4.395
[1] | Etsana Kiros Ashebir, Berhe Tadese Abay, Taame Abraha Berhe . Sustainable A2BⅠBⅢX6 based lead free perovskite solar cells: The challenges and research roadmap for power conversion efficiency improvement. AIMS Materials Science, 2024, 11(4): 712-759. doi: 10.3934/matersci.2024036 |
[2] | Silvia Colodrero . Conjugated polymers as functional hole selective layers in efficient metal halide perovskite solar cells. AIMS Materials Science, 2017, 4(4): 956-969. doi: 10.3934/matersci.2017.4.956 |
[3] | Z. Aboub, B. Daoudi, A. Boukraa . Theoretical study of Ni doping SrTiO3 using a density functional theory. AIMS Materials Science, 2020, 7(6): 902-910. doi: 10.3934/matersci.2020.6.902 |
[4] | M. F. Achoi, S. Kato, N. Kishi, T. Soga . Improved photovoltaic properties of ((CH3NH3)1-xCsx)3Bi2I9: (x = 0-1.0) hybrid perovskite solar cells via a hot immersion method. AIMS Materials Science, 2024, 11(4): 605-619. doi: 10.3934/matersci.2024031 |
[5] | Andrea Ehrmann, Tomasz Blachowicz . Recent coating materials for textile-based solar cells. AIMS Materials Science, 2019, 6(2): 234-251. doi: 10.3934/matersci.2019.2.234 |
[6] | Takuto Eguchi, Shinya Kato, Naoki Kishi, Tetsuo Soga . Effect of thickness on photovoltaic properties of amorphous carbon/fullerene junction. AIMS Materials Science, 2022, 9(3): 446-454. doi: 10.3934/matersci.2022026 |
[7] | Avner Neubauer, Shira Yochelis, Gur Mittelman, Ido Eisenberg, Yossi Paltiel . Simple down conversion nano-crystal coatings for enhancing Silicon-solar cells efficiency. AIMS Materials Science, 2016, 3(3): 1256-1265. doi: 10.3934/matersci.2016.3.1256 |
[8] | Elena Díaz, Rafael Gutiérrez, Christopher Gaul, Gianaurelio Cuniberti, Francisco Domínguez-Adame . Coherent spin dynamics in a helical arrangement of molecular dipoles. AIMS Materials Science, 2017, 4(5): 1052-1061. doi: 10.3934/matersci.2017.5.1052 |
[9] | Said Karim Shah, Jahangeer Khan, Irfan Ullah, Yaqoob Khan . Optimization of active-layer thickness, top electrode and annealing temperature for polymeric solar cells. AIMS Materials Science, 2017, 4(3): 789-799. doi: 10.3934/matersci.2017.3.789 |
[10] | Katrin Gossen, Marius Dotter, Bennet Brockhagen, Jan Lukas Storck, Andrea Ehrmann . Long-term investigation of unsealed DSSCs with glycerol-based electrolytes of different compositions. AIMS Materials Science, 2022, 9(2): 283-296. doi: 10.3934/matersci.2022017 |
Organolead halide perovskites are attracting great interest, mainly because of their photovoltaic applications. These compounds have the general formula ABX3, where A is an organic cation, B is lead, and X is a halide ion. An example is methylammonium lead iodide (CH3NH3PbI3, abbreviated as MAPbI3), where the MA ion is coordinated to 12 I ions, while Pb is octahedrally coordinated to six I ions, with every two adjacent octahedra sharing a corner.
Following publication of the first report [1] on the use of these compounds as light harvesters in photovoltaic cells, many experimental studies have tried to improve upon material preparation methods and enhance their solar-to-electric power conversion efficiency. [2,3,4,5,6,7,8,9,10,11,12,13,14] Theoretical studies have also been undertaken to explore the electronic properties of these compounds and to develop accurate models for computing the energy bands. [15,16,17,18,19,20,21,22,23,24,25]
MAPbI3 has a band gap of 1.5-1.6 eV. [12,26] The possibility of tuning the band gap by various substitutions has been considered. One approach is to replace I with Br or Cl, yielding MAPbBr3 or MAPbCl3, with band gaps given by 2.22 eV and 3.17 eV, respectively.[12,27,28] Another approach is to replace the methylammonium cation with another cation of a different size. When CH3NH3 is replaced with FA = NH2CHNH2 (formamidinium), FAPbI3 with a band gap of 1.43-1.48 eV is obtained. [29,30,31,32,33] The lower band gap in FAPbI3, compared to the one in MAPbI3, leads to an increase in the material’s optical absorption range. Unfortunately, FAPbI3 is unstable under ambient conditions. However, it has been shown recently that the incorporation of MAPbBr3 into FAPbI3 stabilizes the perovskite phase of FAPbI3 and enhances the power conversion efficiency of the solar cell to 18 percent.[34]
In addition to the extensive work demonstrating the applications of organometallic halides in solar cells, it has been shown that these materials have optoelectronic applications in light-emitting diodes.[35,36] For such applications, it is desirable to have materials where the optical band gap can be tuned over a wide range of the visible spectrum. Recent studies [27] have shown that, in MAPbBr3, it is easy to substitute Cl for Br, yielding air-stable MAPbBr3-xClx with x=0-3. The simple cubic lattice structure of MAPbBr3 is maintained as x increases, and the lattice constant decreases linearly with increasing x; the reduction is 5% at x = 3. On the other hand, the band gap increases with increasing x, leading to a tunable band gap in the 400 to 550 nm wavelength range.
The crystal structure of the organometallic halides depends on the radii of the constituent ions
through the Goldschmidt tolerance factor t, which, for the compound ABX3, is given by
@t=rA+rX√2(rB+rX) @
|
(1) |
In calculating t, one is faced with the problem of what value to use for the ionic radius of the organic cation A; different values result from different methods of calculation. Amat et al.[37] obtained an ionic radius of 2.70 Å for CH3NH3+ by calculating the volume inside a contour of 0.001 electrons/bohr3 density. Kieslich et al.[38] considered a hard sphere model in which the cation rotates freely about its center of mass. The ionic radius of CH3NH3+ is then taken to be the distance from the cation’s center of mass to nitrogen, plus 1.46 Å (the ionic radius of nitrogen). This method yields a value of 2.17 Å for the ionic radius of the methylammonium ion.
We can set some bounds on the value of the ionic radius of CH3NH3+ by noting that both MAPbBr3 and MAPbCl3 adopt an ideal cubic perovskite structure. Taking the ionic radii of Pb, Br, and Cl to be 1.19 Å, 1.96 Å, and 1.81 Å, respectively, we find that for the tolerance factor t to lie between 0.9 and 1.0, the ionic radius of CH3NH3+ should lie between 2.04 Å and 2.50 Å, These values should not be considered strict limits; they are reasonable estimates. We should note that, in organolead halide compounds, the methylammonium ion does not rotate freely about its center of mass. There is disorder, manifested by the existence of 12 equivalent positions for C and N. In all these positions, the midpoint of the C-N bond is always at, or extremely close to, the center of the cubic unit cell.[39] Thus, we may estimate the ionic radius of CH3NH3+ as one half the C-N bond length plus the ionic radius of nitrogen. Optimizing the structure of the methylammonium cation by using the 6-31G** basis set of gaussian orbitals and the B3LYP exchange potential [40] as implemented within Gaussian 09, [41] the ionic radius of the cation is found to be 2.23 Å. The resulting Goldschmidt tolerance factors are 0.952, 0.941, and 0.924 for MAPbCl3, MAPbBr3, and MAPbI3, respectively. These values are consistent with the fact that these compounds adopt a perovskite structure.
The electronic properties of organometallic halides depend on various factors which can be controlled experimentally. These factors include lattice constants, which can be varied by applying external pressure or internal chemical pressure; the type of halide ion, controlled by chemical substitution; and the type of organic ion. To obtain meaningful results, it is important to use a computational model which accurately describes the known electronic properties of these compounds and which can predict the effect of these variables upon them. Density functional theory (DFT) in the Kohn-Sham formulation [42] is the most widely used method. Here, the exchange potential is approximated by a functional of the electronic density, with the most common approximations being the local density approximation (LDA) [42] and the generalized gradient approximation (GGA). [43] Although the ground state is well described by LDA and GGA, these approximations fail to account for excited-state properties. In many semiconductors the values of the band gaps are severely underestimated. Improved values for the band gaps are obtained by using the GW method.[44] The usefulness of this method, however, is hampered by its high computational cost.
A different exchange potential, introduced by Becke and Johnson, [45] was recently modified by Tran and Blaha.[46] The modified Becke-Johnson (mBJ) potential is given by
@VmBJ(r)=cVBRx(r)+(3c−2)1π√512 [2t(r)/ρ(r)]1/2 @
|
(2) |
@c=A+B√g @
|
(3) |
We have recently shown that, upon using the modified Becke-Johnson exchange potential with A = 0.4 and B = 1.0 bohr1/2, the calculated band gaps of MAPbI3, MAPbBr3, RbPbI3, and CsPbX3 ( X = Cl, Br, I) are in excellent agreement with experimental values. [24] In this work, we show that applying this method to the lead halide compounds PbCl2, PbBr2, and MAPbBr3-xClx for x = 1, 2, and 3 produces accurate values for the band gaps. We then use this method to demonstrate that a small reduction in the lattice constants of MAPbBr3 and MAPbI3 produces a considerable downshift in the band gaps. Reduction in the lattice constants can be achieved by replacing CH3NH3+ with slightly smaller cations, such as N2H5+ and N2H3+.
Total energy calculations are carried out using the all-electron, full potential, linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code.[48] In this method, space is divided into two regions. One region consists of the interior of non-overlapping muffin-tin spheres centered at the atom sites. The rest of the space (the interstitial) constitutes the other region. In all the calculations reported in this work, the radii of the muffin-tin spheres are 2.1a0 for Pb, Cl, Br, and I, where a0 is the Bohr radius. On the other hand, the radii for C, N, and H are chosen such that the muffintin spheres on adjacent atoms almost touch. The electronic wave function is expanded in terms of a set of basis functions which take different forms in the two regions mentioned above. Inside the muffintin spheres, the basis functions are atomic-like functions which are expanded in terms of spherical harmonics up to lmax = 10. In the interstitial region, they are plane waves with a maximum wave vector Kmax. Each plane wave is augmented by one atomic-like function in each muffin-tin sphere. Usually, Kmax is chosen such that RmtKmax = 6-9, where Rmt is the radius of the smallest muffin-tin sphere in the unit cell. However, due to the very smallness of the muffin-tin radius of hydrogen (RH = 0.65-0.70 a0), we set RHKmax = 3.0. For orthorhombic and tetragonal systems, a 4x4x4 Monkhorst-Pack grid [49] was used for sampling the Brillouin zone, while an 8x8x8 grid was chosen for cubic systems.
The charge density is Fourier-expanded up to a maximum wave vector Gmax = 20a0-1. In GGA calculations, PBEsol functional [50] is used for the exchange potential. This method is well-suited for optimizing atomic positions and lattice constants. In the self-consistent calculations, the total energy and charge were converged to within 0.1 mRy and 0.001 e, respectively. In calculations which employ the modified Becke-Johnson exchange potential, we choose A = 0.4 and B = 1.0 bohr1/2, where A and B are the parameters which appear in Eq.(3).
We begin by carrying out DFT calculations on PbCl2, PbBr2, and MAPbBr3-xClx, for x = 0, 1, 2, and 3. At room temperature, PbCl2 and PbBr2 adopt an orthorhombic crystal structure [51] with space group Pbnm, while MAPbBr3-xClx crystals have a cubic unit cell [12,27]. The experimental values of the lattice constants of these crystals are given in Table 1.
Compound | Structure | Lattice constants (Å) |
PbCl2 | Orthorhombic | a=9.03, b=7.608, c=4.525 |
PbBr2 | Orthorhombic | a=9.466, b=8.068, c=4.767 |
MAPbBr3 | Cubic | a=5.933 |
MAPbBr2Cl | Cubic | a=5.88 |
MAPbBrCl2 | Cubic | a=5.78 |
MAPbCl3 | Cubic | a=5.71 |
In DFT calculations, it is important to take into account spin-orbit coupling, mainly because of the presence of Pb. Our results are summarized in Table 2. In all the compounds under consideration, we find that GGA+SOC severely underestimates the values of the band gaps. On the other hand, our present method (mBJ+SOC, with A = 0.4 and B = 1.0 bohr1/2 in Eq. (3)) yields values for the band gaps which are in excellent agreement with experiment. These results, along with previous calculations [24] on other lead halide compounds, give us confidence in the ability of DFT combined with the mBJ exchange potential to accurately predict the band gaps in all lead halide compounds.
In Fig.1 we present the calculated density of states in PbBr2. The figure shows that the lower-lying conduction bands are derived from Pb orbitals, while both Pb and Br orbitals contribute to the highest valence band. The situation is similar in PbCl2 and MAPbBr3-xClx; the low conduction bands are derived mainly from Pb orbitals while the valence band is composed of Pb and halide orbitals.
We now apply this method to study the variation of the band gap in MAPbBr3 and MAPbI3 with the reduction of the lattice constants. Our results indicate that the band gap in these materials is very sensitive to lattice constant variation. At the experimental values of the lattice constants, our calculations give a band gap of Eg = 1.54 eV in MAPbI3 and Eg = 2.23 eV in MAPbBr3. For a 1% reduction in the lattice constants, we obtain Eg = 1.31 eV in MAPbI3 and Eg = 1:95 eV in MAPbBr3, while for a 2% reduction, we obtain Eg = 1.17 eV in MAPbI3 and Eg = 1.75 eV in MAPbBr3. In arriving at these results, we have assumed that, with reduced lattice constants, MAPbI3 maintains its body-centered tetragonal structure, and MAPbBr3 its simple cubic structure.
A reduction in the lattice constants of organometallic halides can be achieved by applying an external pressure or by replacing CH3NH3+ with a cation of a slightly smaller ionic radius. We consider two cations: N2H5+ (diazanium) and N2H3+ (diazenium). In each case, the ionic radius is taken to be equal to one-half the N-N bond length plus the ionic radius of nitrogen, as discussed in the introduction. Using coupled cluster theory with a perturbative treatment of the triple excitations, Matus et al.[56] calculated the N-N bond lengths in N2H5+ and N2H3+ to be 1.46 Å and 1.24 Å, respectively. Using these values, we obtain 2.19 Å and 2.08 Å for the ionic radii of N2H5+ and N2H3+, respectively. These values are only slightly smaller than the corresponding value for CH3NH3+, estimated by the same method to be 2.23 Å. The Goldschmidt tolerance factors for N2H5PbBr3 and N2H5PbI3 are 0.932 and 0.916, respectively, while for N2H3PbBr3 and N2H3PbI3 they are 0.907 and 0.893, respectively. Thus, the replacement of CH3NH3 with N2H5 or N2H3 leads to only a small change in the tolerance factor. Hence, we assume that N2H5PbBr3 and N2H3PbBr3 will have a cubic unit cell, similar to MAPbBr3, and that N2H5PbI3 and N2H3PbI3 will maintain a body-centered tetragonal structure, as seen in MAPbI3.
Upon carrying out structure optimization, we find that the lattice constants for N2H5PbBr3 and N2H3PbBr3 are a = 5.86 Å and 5.806 Å, respectively. On the other hand, we find a = 8.81 Å and c = 12.59 Å for N2H5PbI3, while a = 8.76 Å and c = 12.52 Å for N2H3PbI3. The calculated band gaps of these compounds, using the modified Becke-Johnson exchange potential with A = 0.4 and B = 1.0 bohr1/2 in Eq.(3) and taking into account spin-orbit coupling, are presented in Table 3. These results show that the replacement of CH3NH3 with N2H5 or N2H3 causes a considerable redshift in the band gap values.
Compound | Band gap (eV) |
N2H5PbBr3 | 1.94 |
N2H3PbBr3 | 1.77 |
N2H5PbI3 | 1.41 |
N2H3PbI3 | 1.13 |
The calculated density of states in N2H5PbI3 is presented in Fig.2. It is noted that, similar to CH3NH3PbI3, the low-lying conduction bands are derived mainly from Pb p orbitals, whereas the highest valence band is composed of both Pb s and I p states. Bands in the energy range -4 eV to -2 eV are derived mostly from iodine p orbitals. The character of the valence and conduction bands is also made clear in Fig.3, where the energy bands along some high-symmetry directions in the first Brillouin zone are plotted. The size of the circles is proportional to the contribution of the chosen atomic orbital to the eigenstates at each k-point. The fact that s (l = 0) and p (l = 1) orbitals on the same atom (Pb) make large contributions to the wave functions at the valence band maximum and conduction band minimum is responsible for the large optical absorption coefficients that occur in these compounds, and hence their usefulness in solar cell applications.
In N2H5PbI3, the valence band maximum (VBM) and conduction band minimum (CBM) occur at the @\Gamma@-point, the Brillouin zone center. In ideal cubic perovskites, VBM and CBM occur at the zone’s corner point R(1/2, 1/2, 1/2). Here, N2H5PbI3 is assumed to have a body-centered tetragonal structure with two formula units per primitive cell. The conventional tetragonal unit cell, with four formula units, is a slight distortion of the @\sqrt{2} \times \sqrt{2} \times 2@ supercell of the ideal cubic unit cell, and point R is zone-folded into point @\Gamma@.
Spin-orbit coupling (SOC) has a profound effect on the band structure in organolead halide compounds. In Fig.3, we see that at the @\Gamma@ point, the lowest conduction band has energy 1.41 eV, while the next two higher bands have energy close to 3 eV.. In the absence of SOC, those three bands would be almost degenerate at the @\Gamma@ point, and all of them would occur at about 2.5 eV. In a cubic perovskite structure, such as the one found in MAPbBr3, the conduction band minimum at point R is six-fold degenerate (including spin degeneracy); SOC partially lifts the degeneracy, giving rise to a doublet ( j = 1/2) with a lower energy and a quartet ( j = 3/2) with a higher energy. In a body-centered tetragonal structure, CBM occurs at point @\Gamma@, degeneracy is now only approximate (it was exact in the cubic structure), and SOC again splits the almost six-fold degenerate level into one lower doublet and two higher doublets.
We have presented calculations on various lead halide compounds using density functional theory with modified Becke-Johnson exchange potential. For the compounds PbCl2, PbBr2, and CH3NH3PbBr3-xClx, for x = 0, 1, 2, and 3, we showed that the calculated band gaps are in excellent agreement with experimental values. We then used this computational method to predict the electronic structure of similar compounds, namely, those that result from the replacement of the methylammonium cation in MAPbBr3 and MAPbI3 with the slightly smaller cations N2H5+ and N2H3+. A significant downshift in the band gap values is predicted to occur as a result of these replacements. In particular, we predict that N2H5PbI3 and N2H3PbI3 have band gaps given by 1.41 eV and 1.13 eV, respectively. Therefore. these compounds, if synthesized, would be excellent light harvesters in solar cells. It should be noted, however, that the instability of the diazenium cation (N2H3+) may make it difficult to use it as a replacement for the methyl ammonium cation.
The author gratefully acknowledges support by National Science Foundation under grant No. HRD- 0932421 and NSF PREM Program: Cal State L.A. & Penn State Partnership for Materials Research and Education, award DMR-1523588.
The author reports no conflict of interest in this research.
[1] |
Caspi RR (2008) Immunotherapy of autoimmunity and cancer: The penalty for success. Nat Rev Immunol 8: 970-976. doi: 10.1038/nri2438
![]() |
[2] | Leach DR, Krummel MF, Allison JP (1996) Enhancement of antitumor immunity by ctla-4 blockade. Science 271: 1734. |
[3] | Janeway Jr CA, Travers P, Walport M, et al. (2001) The major histocompatibility complex and its functions. Immunobiology. |
[4] | Goldrath AW, Bevan MJ (1999) Selecting and maintaining a diverse t-cell repertoire. Nature 402: 255-262. |
[5] |
Chambers CA, Kuhns MS, Egen JG, et al. (2001) Ctla-4-mediated inhibition in regulation of t cell responses: Mechanisms and manipulation in tumor immunotherapy. Annu Rev Immunol 19: 565-594. doi: 10.1146/annurev.immunol.19.1.565
![]() |
[6] | Rudd CE, Taylor A, Schneider H (2009) Cd28 and ctla‐4 coreceptor expression and signal transduction. Immunol Rev 229: 12-26. |
[7] | Rutkowski R, Moniuszko T, Stasiak-Barmuta A, et al. (2003) Cd80 and cd86 expression on lps-stimulated monocytes and the effect of cd80 and cd86 blockade on il-4 and ifn-gamma production in nanotopic bronchial asthma. Arch Immunol Ther Exp (Warsz) 51: 421-428. |
[8] |
Linsley PS, Clark EA, Ledbetter JA (1990) T-cell antigen cd28 mediates adhesion with b cells by interacting with activation antigen b7/bb-1. Proc Natl Acad Sci U S A 87: 5031-5035. doi: 10.1073/pnas.87.13.5031
![]() |
[9] |
Greenwald RJ, Freeman GJ, Sharpe AH (2005) The b7 family revisited. Annu Rev Immunol 23: 515-548. doi: 10.1146/annurev.immunol.23.021704.115611
![]() |
[10] | Collins AV, Brodie DW, Gilbert RJ, et al. (2002) The interaction properties of costimulatory molecules revisited. Immunity 17: 201-210. |
[11] | Sansom D (2000) Cd28, ctla‐4 and their ligands: Who does what and to whom? Immunology 101: 169-177. |
[12] |
Wang XB, Zheng CY, Giscombe R, et al. (2001) Regulation of surface and intracellular expression of ctla‐4 on human peripheral t cells. Scand J Immunol 54: 453-458. doi: 10.1046/j.1365-3083.2001.00985.x
![]() |
[13] |
Linsley PS, Greene J, Tan P, et al. (1992) Coexpression and functional cooperation of ctla-4 and cd28 on activated t lymphocytes. J Exp Med 176: 1595-1604. doi: 10.1084/jem.176.6.1595
![]() |
[14] | Buc M (1996) Immunopathogenic mechanisms in autoimmune processes: Autoantigens. Bratisl Lek Listy 97: 187-195. |
[15] |
Ribas A, Camacho LH, Lopez-Berestein G, et al. (2005) Antitumor activity in melanoma and anti-self responses in a phase i trial with the anti-cytotoxic t lymphocyte–associated antigen 4 monoclonal antibody cp-675,206. J Clin Oncol 23: 8968-8977. doi: 10.1200/JCO.2005.01.109
![]() |
[16] |
Maker AV, Phan GQ, Attia P, et al. (2005) Tumor regression and autoimmunity in patients treated with cytotoxic t lymphocyte–associated antigen 4 blockade and interleukin 2: A phase i/ii study. Ann Surg Oncol 12: 1005-1016. doi: 10.1245/ASO.2005.03.536
![]() |
[17] |
Buchbinder EI, Desai A (2016) Ctla-4 and pd-1 pathways: Similarities, differences, and implications of their inhibition. Am J Clin Oncol 39: 98. doi: 10.1097/COC.0000000000000239
![]() |
[18] |
Quezada SA, Peggs KS, Curran MA, et al. (2006) Ctla4 blockade and gm-csf combination immunotherapy alters the intratumor balance of effector and regulatory t cells. J Clin Invest 116: 1935-1945. doi: 10.1172/JCI27745
![]() |
[19] | Phan GQ, Yang JC, Sherry RM, et al. (2003) Cancer regression and autoimmunity induced by cytotoxic t lymphocyte-associated antigen 4 blockade in patients with metastatic melanoma. Proc Natl Acad Sci U S A 100: 8372-8377. |
[20] |
Hodi FS, Mihm MC, Soiffer RJ, et al. (2003) Biologic activity of cytotoxic t lymphocyte-associated antigen 4 antibody blockade in previously vaccinated metastatic melanoma and ovarian carcinoma patients. Proc Natl Acad Sci U S A 100: 4712-4717. doi: 10.1073/pnas.0830997100
![]() |
[21] |
Ribas A, Glaspy JA, Lee Y, et al. (2004) Role of dendritic cell phenotype, determinant spreading, and negative costimulatory blockade in dendritic cell-based melanoma immunotherapy. J Immunother 27: 354-367. doi: 10.1097/00002371-200409000-00004
![]() |
[22] | Wolchok JD, Saenger Y (2008) The mechanism of anti-ctla-4 activity and the negative regulation of t-cell activation. Oncologist 13: 2-9. |
[23] |
Cooper GS, Miller FW, Pandey JP (1999) The role of genetic factors in autoimmune disease: Implications for environmental research. Environ Health Perspect 107: 693. doi: 10.1289/ehp.99107s5693
![]() |
[24] | Remmersl EF, Longmanl RE, Dul Y, et al. (1996) A genome scan localizes five non-mhc loci controlling. Nat Genet 14. |
[25] |
Gupta B, Hawkins RD (2015) Epigenomics of autoimmune diseases. Immunol Cell Biol 93: 271-276. doi: 10.1038/icb.2015.18
![]() |
[26] | Maurano MT, Humbert R, Rynes E, et al. (2012) Systematic localization of common disease-associated variation in regulatory DNA. Science 337: 1190-1195. |
[27] |
Kamel AM, Mira MF, Mossallam GI, et al. (2014) Lack of association of ctla-4 +49 a/g polymorphism with predisposition to type 1 diabetes in a cohort of egyptian families. Egypt J Med Hum Genet 15: 25-30. doi: 10.1016/j.ejmhg.2013.09.002
![]() |
[28] |
Steiner K, Moosig F, Csernok E, et al. (2001) Increased expression of ctla‐4 (cd152) by t and b lymphocytes in wegener's granulomatosis. Clin Exp Immunol 126: 143-150. doi: 10.1046/j.1365-2249.2001.01575.x
![]() |
[29] |
Teft WA, Kirchhof MG, Madrenas J (2006) A molecular perspective of ctla-4 function. Annu Rev Immunol 24: 65-97. doi: 10.1146/annurev.immunol.24.021605.090535
![]() |
[30] | Prans E (2010) Allelic variants of ctla-4 gene as important markers of immune regulation in type 1 diabetes. |
[31] | Pawlak E, Kochanowska IE, Frydecka I, et al. (2005) The soluble ctla-4 receptor: A new marker in autoimmune diseases. Arch Immunol Ther Exp (Warsz) 53: 336. |
[32] |
Ueda H, Howson JM, Esposito L, et al. (2003) Association of the t-cell regulatory gene ctla4 with susceptibility to autoimmune disease. Nature 423: 506-511. doi: 10.1038/nature01621
![]() |
[33] |
Chistiakov D, Turakulov R (2003) Ctla-4 and its role in autoimmune thyroid disease. J Mol Endocrinol 31: 21-36. doi: 10.1677/jme.0.0310021
![]() |
[34] |
Magistrelli G, Jeannin P, Herbault N, et al. (1999) A soluble form of ctla‐4 generated by alternative splicing is expressed by nonstimulated human t cells. Eur J Immunol 29: 3596-3602. doi: 10.1002/(SICI)1521-4141(199911)29:11<3596::AID-IMMU3596>3.0.CO;2-Y
![]() |
[35] | Jakubczik F, Jones K, Nichols J, et al. (2016) A snp in the immunoregulatory molecule ctla-4 controls mrna splicing in vivo but does not alter diabetes susceptibility in the nod mouse. Diabetes 65: 120-128. |
[36] | Ghaderi A (2011) Ctla4 gene variants in autoimmunity and cancer: A comparative review. Iran J Immunol 8: 127. |
[37] |
Valk E, Rudd CE, Schneider H (2008) Ctla-4 trafficking and surface expression. Trends Immunol 29: 272-279. doi: 10.1016/j.it.2008.02.011
![]() |
[38] |
Gerold KD, Zheng P, Rainbow DB, et al. (2011) The soluble ctla-4 splice variant protects from type 1 diabetes and potentiates regulatory t-cell function. Diabetes 60: 1955-1963. doi: 10.2337/db11-0130
![]() |
[39] |
Rudd CE (2008) The reverse stop-signal model for ctla4 function. Nat Rev Immunol 8: 153-160. doi: 10.1038/nri2253
![]() |
[40] |
Walker LS, Sansom DM (2011) The emerging role of ctla4 as a cell-extrinsic regulator of t cell responses. Nat Rev Immunol 11: 852-863. doi: 10.1038/nri3108
![]() |
[41] |
Parry RV, Chemnitz JM, Frauwirth KA, et al. (2005) Ctla-4 and pd-1 receptors inhibit t-cell activation by distinct mechanisms. Mol Cell Biol 25: 9543-9553. doi: 10.1128/MCB.25.21.9543-9553.2005
![]() |
[42] |
Chikuma S, Imboden JB, Bluestone JA (2003) Negative regulation of t cell receptor–lipid raft interaction by cytotoxic t lymphocyte–associated antigen 4. J Exp Med 197: 129-135. doi: 10.1084/jem.20021646
![]() |
[43] |
Choi JM, Ahn MH, Chae WJ, et al. (2006) Intranasal delivery of the cytoplasmic domain of ctla-4 using a novel protein transduction domain prevents allergic inflammation. Nat Med 12: 574-579. doi: 10.1038/nm1385
![]() |
[44] | Thompson CB, Allison JP (1997) The emerging role of ctla-4 as an immune attenuator. Immunity 7: 445-450. |
[45] |
Schneider H, Downey J, Smith A, et al. (2006) Reversal of the tcr stop signal by ctla-4. Science 313: 1972-1975. doi: 10.1126/science.1131078
![]() |
[46] |
Uyttenhove C, Pilotte L, Théate I, et al. (2003) Evidence for a tumoral immune resistance mechanism based on tryptophan degradation by indoleamine 2, 3-dioxygenase. Nat med 9: 1269-1274. doi: 10.1038/nm934
![]() |
[47] |
Hwang SL, Chung NP-y, Chan JK-y, et al. (2005) Indoleamine 2, 3-dioxygenase (ido) is essential for dendritic cell activation and chemotactic responsiveness to chemokines. Cell res 15: 167-175. doi: 10.1038/sj.cr.7290282
![]() |
[48] |
Munn DH, Mellor AL (2007) Indoleamine 2, 3-dioxygenase and tumor-induced tolerance. J Clin Invest 117: 1147-1154. doi: 10.1172/JCI31178
![]() |
[49] |
Vignali DA, Collison LW, Workman CJ (2008) How regulatory t cells work. Nat Rev Immunol 8: 523-532. doi: 10.1038/nri2343
![]() |
[50] | Gorelik L, Flavell RA (2000) Abrogation of tgfβ signaling in t cells leads to spontaneous t cell differentiation and autoimmune disease. Immunity 12: 171-181. |
[51] |
Qureshi OS, Zheng Y, Nakamura K, et al. (2011) Trans-endocytosis of cd80 and cd86: A molecular basis for the cell-extrinsic function of ctla-4. Science 332: 600-603. doi: 10.1126/science.1202947
![]() |
[52] |
Carreno BM, Bennett F, Chau TA, et al. (2000) Ctla-4 (cd152) can inhibit t cell activation by two different mechanisms depending on its level of cell surface expression. J Immunol 165: 1352-1356. doi: 10.4049/jimmunol.165.3.1352
![]() |
[53] |
Sharpe AH, Freeman GJ (2002) The b7–cd28 superfamily. Nat Rev Immunol 2: 116-126. doi: 10.1038/nri727
![]() |
[54] |
Krummey SM, Ford ML (2014) Braking bad: Novel mechanisms of ctla‐4 inhibition of t cell responses. Am J Transplant 14: 2685-2690. doi: 10.1111/ajt.12938
![]() |
[55] | Grosso JF, Jure-Kunkel MN (2013) Ctla-4 blockade in tumor models: An overview of preclinical and translational research. Cancer Immun 13: 5. |
[56] |
Schreiber RD, Old LJ, Smyth MJ (2011) Cancer immunoediting: Integrating immunity's roles in cancer suppression and promotion. Science 331: 1565-1570. doi: 10.1126/science.1203486
![]() |
[57] |
Palacios R, Comas D, Elorza J, et al. (2008) Genomic regulation of ctla4 and multiple sclerosis. J Neuroimmunol 203: 108-115. doi: 10.1016/j.jneuroim.2008.06.021
![]() |
[58] | Ramirez SA, Lao O, Soldevila M, et al. (2005) Haplotype tagging efficiency in worldwide populations in ctla4 gene. Genes Immun 6: 646-657. |
[59] |
Zheng J, Yu X, Jiang L, et al. (2010) Association between the cytotoxic t-lymphocyte antigen 4 + 49g> a polymorphism and cancer risk: A meta-analysis. BMC cancer 10: 522. doi: 10.1186/1471-2407-10-522
![]() |
[60] |
Pérez-García A, De la Cámara R, Román-Gómez J, et al. (2007) Ctla-4 polymorphisms and clinical outcome after allogeneic stem cell transplantation from hla-identical sibling donors. Blood 110: 461-467. doi: 10.1182/blood-2007-01-069781
![]() |
[61] | Tanhapour M, Vaisi-Raygani A, Bahrehmand F, et al. (2016) Association between the cytotoxic t-lymphocyte antigen-4 mutations and the susceptibility to systemic lupus erythematosus; contribution markers of inflammation and oxidative stress. Cell Mol Biol (Noisy-le-grand) 62: 56. |
[62] | Ling V, Wu PW, Finnerty HF, et al. (1999) Complete sequence determination of the mouse and human ctla4 gene loci: Cross-species DNA sequence similarity beyond exon borders. Genomics 60: 341-355. |
[63] | Yanagawa T, Hidaka Y, Guimaraes V, et al. (1995) Ctla-4 gene polymorphism associated with graves' disease in a caucasian population. J Clin Endocrinol Metab 80: 41-45. |
[64] |
Vaidya B, Pearce S (2004) The emerging role of the ctla-4 gene in autoimmune endocrinopathies. Eur J Endocrinol 150: 619-626. doi: 10.1530/eje.0.1500619
![]() |
[65] |
Ting WH, Chien MN, Lo FS, et al. (2016) Association of cytotoxic t-lymphocyte-associated protein 4 (ctla4) gene polymorphisms with autoimmune thyroid disease in children and adults: Case-control study. PloS one 11: e0154394. doi: 10.1371/journal.pone.0154394
![]() |
[66] | Paula AV, Lourdes C, RicardoV GM, et al. (2011) Association of ctla4 gene polymorphism with ophthalmopathy of graves' disease in a spanish population. Int J Endocrinol Metabolism 9: 397-402. |
[67] | Du P, Ma X, Wang C (2014) Associations of ctla4 gene polymorphisms with graves' ophthalmopathy: A meta-analysis. Int J Genomics. |
[68] |
Khalilzadeh O, Amiri HM, Tahvildari M, et al. (2009) Pretibial myxedema is associated with polymorphism in exon 1 of ctla-4 gene in patients with graves' ophthalmopathy. Arch Dermatol Res 301: 719-723. doi: 10.1007/s00403-008-0919-1
![]() |
[69] |
Han S, Zhang S, Zhang W, et al. (2006) Ctla4 polymorphisms and ophthalmopathy in graves' disease patients: Association study and meta-analysis. Hum Immunol 67: 618-626. doi: 10.1016/j.humimm.2006.05.003
![]() |
[70] |
Si X, Zhang X, Tang W, et al. (2012) Association between the ctla-4 +49a/g polymorphism and graves' disease: A meta-analysis. Exp Ther Med 4: 538-544. doi: 10.3892/etm.2012.618
![]() |
[71] |
Devaraju P, Gulati R, Singh B, et al. (2014) The ctla4 +49 a/g (rs231775) polymorphism influences susceptibility to sle in south indian tamils. Tissue Antigens 83: 418-421. doi: 10.1111/tan.12363
![]() |
[72] |
Liu J, Zhang H-X (2013) Ctla-4 polymorphisms and systemic lupus erythematosus: A comprehensive meta-analysis. Genet Test Mol Biomarkers 17: 226-231. doi: 10.1089/gtmb.2012.0302
![]() |
[73] | Kimkong I, Nakkuntod J, Sae-Ngow S, et al. (2011) Association between ctla-4 polymorphisms and the susceptibility to systemic lupus erythematosus and graves' disease in thai population. Asian Pac J Allergy Immunol 29: 229. |
[74] |
Chua KH, Puah SM, Chew CH, T et al. (2010) Study of the ctla-4 gene polymorphisms in systemic lupus erythematosus (sle) samples from malaysia. Ann Hum Biol 37: 275-281. doi: 10.3109/03014460903325185
![]() |
[75] | Ahmed S, Ihara K, Kanemitsu S, et al. (2001) Association of ctla‐4 but not cd28 gene polymorphisms with systemic lupus erythematosus in the japanese population. Rheumatology 40: 662-667. |
[76] |
Katkam SK, Kumaraswami K, Rupasree Y, T et al. (2016). Association of ctla4 exon-1 polymorphism with the tumor necrosis factor-α in the risk of systemic lupus erythematosus among south indians. Hum Immunol 77: 158-164. doi: 10.1016/j.humimm.2015.11.002
![]() |
[77] |
Barreto M, Santos E, Ferreira R, et al. (2004) Evidence for ctla4 as a susceptibility gene for systemic lupus erythematosus. Eur J Hum Genet 12: 620-626. doi: 10.1038/sj.ejhg.5201214
![]() |
[78] |
Zhai JX, Zou LW, Zhang ZX, et al. (2013) Ctla-4 polymorphisms and systemic lupus erythematosus (sle): A meta-analysis. Mol Biol Rep 40: 5213-5223. doi: 10.1007/s11033-012-2125-7
![]() |
[79] |
Narooie NM, Taji O, Tamandani DMK, et al. (2017) Association of CTLA-4 gene polymorphisms−318c/t and +49a/g and hashimoto's thyroidits in zahedan, iran. Biomed Rep 6: 108-112. doi: 10.3892/br.2016.813
![]() |
[80] |
Liu J, Zhang HX (2014) Ctla-4 gene and the susceptibility of multiple sclerosis: An updated meta-analysis study including 12,916 cases and 15,455 controls. J Neurogenet 28: 153-163. doi: 10.3109/01677063.2014.880703
![]() |
[81] |
Farra C, Awwad J, Fadlallah A, et al. (2012) Genetics of autoimmune thyroid disease in the lebanese population. J Community Genet 3: 259-264. doi: 10.1007/s12687-012-0085-1
![]() |
[82] | Bicek A, Zaletel K, Gaberscek S, et al. (2009) 49a/g and ct60 polymorphisms of the cytotoxic t-lymphocyte-associated antigen 4 gene associated with autoimmune thyroid disease. Hum Immunol 70: 820-824. |
[83] | Sameem M, Rani A, Bashir R, et al. (2015) Ctla-4 +49 polymorphism and susceptibility to rheumatoid arthritis in pakistani population. Pakistan J Zool 47: 1731-1737. |
[84] |
Li G, Shi F, Liu J, et al. (2014) The effect of ctla-4 a49g polymorphism on rheumatoid arthritis risk: A meta-analysis. Diagn Pathol 9: 157. doi: 10.1186/s13000-014-0157-0
![]() |
[85] | Vaidya B, Pearce S, Charlton S, et al. (2002) An association between the ctla4 exon 1 polymorphism and early rheumatoid arthritis with autoimmune endocrinopathies. Rheumatology 41: 180-183. |
[86] | Dai Z, Tian T, Wang M, et al. (2017) Ctla-4 polymorphisms associate with breast cancer susceptibility in asians: A meta-analysis. Peer J 5: e2815. |
[87] | Liu P, Xu L, Sun Y, et al. (2014) The association between cytotoxic t lymphocyte-associated antigen-4 and cervical cancer. Tumor Biol 35: 2893-2903. |
[88] | Han W-JW (2016) Association of cytotoxic t-lymphocyte antigen-4 polymorphisms with malignant bone tumors risk: A meta-analysis. Asian Pac J Cancer Prev 17: 3785-3791. |
[89] | Sáenz LP, Vázquez AF, Romero JM, et al. (2009) Polymorphisms in inflammatory response genes in metastatic renal cancer. Actas Urol Esp 33: 474-481. |
[90] |
Jaiswal PK, Singh V, Mittal RD (2014) Cytotoxic t lymphocyte antigen 4 (ctla4) gene polymorphism with bladder cancer risk in north indian population. Mol Biol Rep 41: 799-807. doi: 10.1007/s11033-013-2919-2
![]() |
[91] |
Hu L, Liu J, Chen X, et al. (2010) Ctla-4 gene polymorphism +49 a/g contributes to genetic susceptibility to two infection-related cancers-hepatocellular carcinoma and cervical cancer. Hum Immunol 71: 888-891. doi: 10.1016/j.humimm.2010.05.023
![]() |
[92] |
Cheng TY, Lin JT, Chen LT, et al. (2006) Association of t-cell regulatory gene polymorphisms with susceptibility to gastric mucosa-associated lymphoid tissue lymphoma. J Clin Oncol 24: 3483-3489. doi: 10.1200/JCO.2005.05.5434
![]() |
[93] |
Gao X, Zhang S, Qiao X, et al. (2014) Association of cytotoxic t lymphocyte antigen-4 +49a/g polymorphism and cancer risk: An updated meta-analysis. Cancer Biomark 14: 287-294. doi: 10.3233/CBM-140403
![]() |
[94] | Minhas S, Bhalla S, Shokeen Y, et al. (2014) Lack of any association of the ctla-4 +49 g/a polymorphism with breast cancer risk in a north indian population. Asian Pac J Cancer Prev 15: 2035-2038. |
[95] | Qiu H, Tang W, Yin P, et al. (2013) Cytotoxic t-lymphocyte-associated antigen‑4 polymorphisms and susceptibility to cervical cancer: A meta-analysis. Mol Med Rep 8: 1785-1794. |
[96] |
Khaghanzadeh N, Erfani N, Ghayum MA, et al. (2010) Ctla4 gene variations and haplotypes in patients with lung cancer. Cancer Genet Cytogenet 196: 171-174. doi: 10.1016/j.cancergencyto.2009.09.001
![]() |
[97] |
Su T-H, Chang T-Y, Lee Y-J, et al. (2007) Ctla-4 gene and susceptibility to human papillomavirus-16-associated cervical squamous cell carcinoma in taiwanese women. Carcinogenesis 28: 1237-1240. doi: 10.1093/carcin/bgm043
![]() |
[98] |
Bharti V, Mohanti BK, Das SN (2013) Functional genetic variants of ctla-4 and risk of tobacco-related oral carcinoma in high-risk north indian population. Hum Immunol 74: 348-352. doi: 10.1016/j.humimm.2012.12.008
![]() |
[99] | Touma Z, Hamdan A, Shamseddeen W, et al. (2008) CTLA-4 gene variants are not associated with Behçet's disease or its clinical manifestations. Clin Exp Rheumatol 26: S132. |
[100] |
Wang L, Li D, Fu Z, et al. (2007) Association of ctla-4 gene polymorphisms with sporadic breast cancer in chinese han population. BMC cancer 7: 173. doi: 10.1186/1471-2407-7-173
![]() |
[101] | Perez-Garcia A, Brunet S, Berlanga J, et al. (2009) Ctla-4 genotype and relapse incidence in patients with acute myeloid leukemia in first complete remission after induction chemotherapy. Leukemia 23: 486-491. |
[102] | Erfani N, Haghshenas MR, Hoseini MA, et al. (2012) Strong association of ctla-4 variation (ct60a/g) and ctla-4 haplotypes with predisposition of iranians to head and neck cancer. Iran J Immunol 9: 188. |
[103] |
Torres B, Aguilar F, Franco E, et al. (2004) Association of the ct60 marker of the ctla4 gene with systemic lupus erythematosus. Arthritis Rheum 50: 2211-2215. doi: 10.1002/art.20347
![]() |
[104] | Lu L, Wang W, Feng R, et al. (2016) Association between cytotoxic t lymphocyte antigen-4 gene polymorphisms and gastric cancer risk: A meta-analysis of case-control studies. Int J Clin Exp Med 9: 10639-10650. |
[105] |
Chong KK, Chiang SW, Wong GW, et al. (2008) Association of ctla-4 and il-13 gene polymorphisms with graves' disease and ophthalmopathy in chinese children. Invest Ophthalmol Vis Sci 49: 2409-2415. doi: 10.1167/iovs.07-1433
![]() |
[106] | Tomoyose T, Komiya I, Takara M, et al. (2002) Cytotoxic t-lymphocyte antigen-4 gene polymorphisms and human t-cell lymphotrophic virus-1 infection: Their associations with hashimoto's thyroiditis in japanese patients. Thyroid 12: 673-677. |
[107] |
Hudson LL, Rocca K, Song YW, et al. (2002) Ctla-4 gene polymorphisms in systemic lupus erythematosus: A highly significant association with a determinant in the promoter region. Hum Genet 111: 452-455. doi: 10.1007/s00439-002-0807-2
![]() |
1. | Arpita Varadwaj, Pradeep R. Varadwaj, Koichi Yamashita, Halogen in materials design: Fluoroammonium lead triiodide (FNH3PbI3) perovskite as a newly discovered dynamical bandgap semiconductor in 3D, 2018, 118, 00207608, e25621, 10.1002/qua.25621 | |
2. | T. Malsawmtluanga, Benjamin Vanlalruata R. K. Thapa, Investigation of half-metallicity of GeKMg and SnKMg by Using mBJ potential method, 2016, 765, 1742-6588, 012018, 10.1088/1742-6596/765/1/012018 | |
3. | Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Koichi Yamashita, Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH 3 PbI 3 ) a dynamical bandgap semiconductor in 3D for photovoltaics , 2018, 39, 0192-8651, 1902, 10.1002/jcc.25366 | |
4. | Patrik Ščajev, Džiugas Litvinas, Vaiva Soriu̅tė, Gediminas Kreiza, Sandra Stanionytė, Saulius Juršėnas, Crystal Structure Ideality Impact on Bimolecular, Auger, and Diffusion Coefficients in Mixed-Cation CsxMA1–xPbBr3 and CsxFA1–xPbBr3 Perovskites, 2019, 123, 1932-7447, 23838, 10.1021/acs.jpcc.9b05824 | |
5. | M Shakil, Arfan Akram, I Zeba, Riaz Ahmad, S S A Gillani, M Asghar Gadhi, Effect of mixed halide contents on structural, electronic, optical and elastic properties of CsSnI3−xBrx for solar cell applications: first-principles study, 2020, 7, 2053-1591, 025513, 10.1088/2053-1591/ab727d | |
6. | Lung-Chien Chen, Zong-Liang Tseng, Jun-Kai Huang, Cheng-Chiang Chen, Sheng Chang, Fullerene-Based Electron Transport Layers for Semi-Transparent MAPbBr3 Perovskite Films in Planar Perovskite Solar Cells, 2016, 6, 2079-6412, 53, 10.3390/coatings6040053 | |
7. | Patrik Ščajev, Džiugas Litvinas, Gediminas Kreiza, Sandra Stanionytė, Tadas Malinauskas, Roland Tomašiūnas, Saulius Juršėnas, Highly efficient nanocrystalline CsxMA1−xPbBrx perovskite layers for white light generation, 2019, 30, 0957-4484, 345702, 10.1088/1361-6528/ab1a69 | |
8. | Ala’a O. El-Ballouli, Osman M. Bakr, Omar F. Mohammed, Compositional, Processing, and Interfacial Engineering of Nanocrystal- and Quantum-Dot-Based Perovskite Solar Cells, 2019, 31, 0897-4756, 6387, 10.1021/acs.chemmater.9b01268 | |
9. | Fabien Tran, Jan Doumont, Leila Kalantari, Ahmad W. Huran, Miguel A. L. Marques, Peter Blaha, Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions, 2019, 126, 0021-8979, 110902, 10.1063/1.5118863 | |
10. | Yasir Saeed, Bin Amin, Haleema Khalil, Fida Rehman, Hazrat Ali, M. Imtiaz Khan, Asif Mahmood, M. Shafiq, Cs2NaGaBr6: a new lead-free and direct band gap halide double perovskite, 2020, 10, 2046-2069, 17444, 10.1039/D0RA01764G | |
11. | Markus Becker, Thorsten Klüner, Michael Wark, Formation of hybrid ABX3perovskite compounds for solar cell application: first-principles calculations of effective ionic radii and determination of tolerance factors, 2017, 46, 1477-9226, 3500, 10.1039/C6DT04796C | |
12. | Priyanka Samanta, Yitang Wang, Shadi Fuladi, Jinjing Zou, Ye Li, Le Shen, Christopher Weber, Fatemeh Khalili-Araghi, Molecular determination of claudin-15 organization and channel selectivity, 2018, 150, 0022-1295, 949, 10.1085/jgp.201711868 | |
13. | Razieh Beiranvand, Vahid Mehrabi, Structural, electronic and optical properties of bulk and monolayer iron diselenide: A density functional study, 2021, 96, 0031-8949, 065803, 10.1088/1402-4896/abec01 | |
14. | Tudor Luca Mitran, Rachel Elizabeth Brophy, Marina Cuzminschi, Nicolae Filipoiu, Movaffaq Kateb, Ioana Pintilie, Andrei Manolescu, George Alexandru Nemnes, 2023, 9780323885225, 153, 10.1016/B978-0-323-88522-5.00012-0 | |
15. | Zhirong Liu, Zhiyong Liu, Qiang Sun, Tao Zhang, Haixuan Yu, Xuning Zhang, Letian Dai, Guanglan Liao, Yan Shen, Xiao-Li Zhang, Jun Zhu, Mingkui Wang, A stable self-powered ultraviolet photodetector using CH3NH3PbCl3 with weak-light detection capacity under working conditions, 2022, 10, 2050-7526, 7147, 10.1039/D2TC00637E | |
16. | M. Zia ur Rehman, Shaimaa A.M. Abdelmohsen, Eman A. Mahmoud, M. Usman Saeed, M. Idress, M. Shafiq, B. Amin, Y. Saeed, First principles study of structural, electronic, elastic and optical properties of Cs2LiTlBr6 and Cs2NaTlBr6, 2022, 151, 13698001, 106993, 10.1016/j.mssp.2022.106993 | |
17. |
M. Usman Saeed, Tayyba Usman, Sardar Mohsin Ali, Shamiala Pervaiz, Hosam O. Elansary, Ihab Mohamed Moussa, Mohamed A. El-Sheikh, Aziz-Ur-Rahim Bacha, Y. Saeed,
Exploring electronic, optical, elastic, and photocatalytic properties in new double perovskites Cs2TlSbCl6 and Cs2TlBiCl6 materials: A GGA+SOC and hybrid functional study,
2024,
0884-2914,
10.1557/s43578-024-01449-8
|
|
18. | Laraib Sajid, M. Usman Saeed, S. H. Mashadi, S. Sheryar Abid, Shamiala Pervaiz, Zeeshan Ali, Yousef Mohammed Alanazi, Aziz-Ur-Rahim Bacha, Y. Saeed, Ab initio study of electronic, elastic, thermodynamic, photocatalytic properties of double antiperovskite, Cs6AgBiX2 (X = Cl, Br, I), 2024, 14, 2046-2069, 35348, 10.1039/D4RA05661B | |
19. | Mohammad Tanvir Ahmed, Shariful Islam, Farid Ahmed, A‐Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation, 2024, 13, 2191-1363, 10.1002/open.202300207 | |
20. | Banat Gul, Muhammad Salman Khan, Muhammad Aasim, Ahmad A. lfseisi, Gulzar Khan, Hijaz Ahmad, First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications, 2023, 8, 2470-1343, 32784, 10.1021/acsomega.3c03756 | |
21. | Banat Gul, Muhammad Salman Khan, Muhammad Aasim, Gulzar Khan, Hijaz Ahmad, Phatiphat Thounthong, First-principles study of the optoelectronic and thermoelectric properties of lead-free ASnI3 (A = K, Rb, and Cs) novel halide perovskites, 2023, 669, 09214526, 415316, 10.1016/j.physb.2023.415316 |
Compound | Structure | Lattice constants (Å) |
PbCl2 | Orthorhombic | a=9.03, b=7.608, c=4.525 |
PbBr2 | Orthorhombic | a=9.466, b=8.068, c=4.767 |
MAPbBr3 | Cubic | a=5.933 |
MAPbBr2Cl | Cubic | a=5.88 |
MAPbBrCl2 | Cubic | a=5.78 |
MAPbCl3 | Cubic | a=5.71 |
Compound | Band gap (eV) |
N2H5PbBr3 | 1.94 |
N2H3PbBr3 | 1.77 |
N2H5PbI3 | 1.41 |
N2H3PbI3 | 1.13 |
Compound | Structure | Lattice constants (Å) |
PbCl2 | Orthorhombic | a=9.03, b=7.608, c=4.525 |
PbBr2 | Orthorhombic | a=9.466, b=8.068, c=4.767 |
MAPbBr3 | Cubic | a=5.933 |
MAPbBr2Cl | Cubic | a=5.88 |
MAPbBrCl2 | Cubic | a=5.78 |
MAPbCl3 | Cubic | a=5.71 |
Compound | GGA+SOC | mBJ+SOC | Experiment |
PbCl2 | 3.18 | 5.13 | 5.38, [52] 4.86 [53] |
PbBr2 | 2.46 | 4.19 | 4.23, [54] 4.1 [55] |
MAPbBr3 | 0.45 | 2.23 | 2.28 [12] |
MAPbBr2Cl | 0.46 | 2.42 | 2.65 [27] |
MAPbBrCl2 | 0.57 | 2.76 | 2.90 [27] |
MAPbCl3 | 1.0 | 3.22 | 3.17 [27] |
Compound | Band gap (eV) |
N2H5PbBr3 | 1.94 |
N2H3PbBr3 | 1.77 |
N2H5PbI3 | 1.41 |
N2H3PbI3 | 1.13 |