Research article Topical Sections

Theoretical study of Ni doping SrTiO3 using a density functional theory

  • Received: 25 November 2020 Accepted: 25 November 2020 Published: 22 December 2020
  • The structural and electronic properties of the Ni-doped SrTiO3 have been study by using the full-potential (Linearized augmented plane-wave method (FP-LAPW) within density functional theory (DFT). We employed the generalized gradient approximation (GGA) and modified Beck-Johnson (mBJ) GGA. The calculated band gaps are found to be decreased with the increase in In concentration. The mBJ-GGA band gaps are very close to experimental values as implemented in the WIEN2k simulation code. We studied the electronic properties of SrTiO3 and effect doping Ni on its. This study revealed that Ni doping of SrTiO3 had a significant impact on the structural and electronic properties of SrTiO3, and its structural stability can be improved by Ni doping SrTiO3. The band gap of SrTiO3 is 2.857 eV and 1.078 eV for SrNi0.125Ti0.875O3.

    Citation: Z. Aboub, B. Daoudi, A. Boukraa. Theoretical study of Ni doping SrTiO3 using a density functional theory[J]. AIMS Materials Science, 2020, 7(6): 902-910. doi: 10.3934/matersci.2020.6.902

    Related Papers:

  • The structural and electronic properties of the Ni-doped SrTiO3 have been study by using the full-potential (Linearized augmented plane-wave method (FP-LAPW) within density functional theory (DFT). We employed the generalized gradient approximation (GGA) and modified Beck-Johnson (mBJ) GGA. The calculated band gaps are found to be decreased with the increase in In concentration. The mBJ-GGA band gaps are very close to experimental values as implemented in the WIEN2k simulation code. We studied the electronic properties of SrTiO3 and effect doping Ni on its. This study revealed that Ni doping of SrTiO3 had a significant impact on the structural and electronic properties of SrTiO3, and its structural stability can be improved by Ni doping SrTiO3. The band gap of SrTiO3 is 2.857 eV and 1.078 eV for SrNi0.125Ti0.875O3.


    加载中


    [1] Tong H, Ouyang S, Bi Y, et al. (2012) Nano-photocatalytic materials: possibilities and challenges. Adv Mater 24: 229-251.
    [2] Osterloh FE (2008) Inorganic materials as catalysts for photochemical splitting of water. Chem Mater 20: 35-54.
    [3] Chen X, Shen S, Guo L, et al. (2010) Semiconductor-based photocatalytic hydrogen generation. Chem Rev 110: 6503-6570.
    [4] Kudo A, Miseki Y (2009) Heterogeneous photocatalyst materials for water splitting. Chem Soc Rev 38: 253-278.
    [5] Hara S, Yoshimizu M, Tanigawa S, et al. (2012) Hydrogen and oxygen evolution photocatalysts synthesized from strontium titanate by controlled doping and their performance in two-step overall water splitting under visible light. J Phys Chem C 116: 17458-17463.
    [6] Reunchan P, Ouyang S, Umezawa N, et al. (2013) Theoretical design of highly active SrTiO3-based photocatalysts by a codoping scheme towards solar energy utilization for hydrogen production. J Mater Chem A 1: 4221-4227.
    [7] Van Benthem K, Elsässer C, French R (2001) Bulk electronic structure of SrTiO3: Experiment and theory. J Appl Phys 90: 6156-6164.
    [8] Niishiro R, Tanaka S, Kudo A (2014) Hydrothermal-synthesized SrTiO3 photocatalyst codoped with rhodium and antimony with visible-light response for sacrificial H2 and O2 evolution and application to overall water splitting. Appl Catal B-Environ 150: 187-196.
    [9] Chang CH, Shen YH (2006) Synthesis and characterization of chromium doped SrTiO3 photocatalyst. Mater Lett 60: 129-132.
    [10] Zheng Z, Huang B, Qin X, et al. (2011) Facile synthesis of SrTiO3 hollow microspheres built as assembly of nanocubes and their associated photocatalytic activity. J Colloid Interf Sci 358: 68-72.
    [11] Wang Z, Cao M, Yao Z, et al. (2014) Effects of Sr/Ti ratio on the microstructure and energy storage properties of nonstoichiometric SrTiO3 ceramics. Ceram Int 40: 929-933.
    [12] Shen ZY, Li YM, Luo WQ, et al. (2013) Structure and dielectric properties of NdxSr1-xTiO3 ceramics for energy storage application. J Mater Sci-Mater El 24: 704710.
    [13] Kajale DD, Patil GE, Gaikwad V, et al. (2012) Synthesis of SrTiO3 nanopowder by sol-gel-hydrothemal method for gas sensing application. S2IS 5: 382-400.
    [14] Kumar AS, Suresh P, Kumar MM, et al. (2010) Magnetic and ferroelectric properties of Fe doped SrTiO3-δ films. J Phys Conf Ser 200: 092010.
    [15] Johnson DC, Prieto AL (2011) Use of strontium titanate (SrTiO3) as an anode material for lithium-ion batteries. J Power Sources 196: 7736-7741.
    [16] Burnside S, Moser JE, Brooks K, et al. (1999) Nanocrystalline mesoporous strontium titanate as photoelectrode material for photosensitized solar devices: increasing photovoltage through flatband potential engineering. J Phys Chem B 103: 9328-9332.
    [17] Waser R, Aono M (2007) Nanoionics-based resistive switching memories. Nat Mater 6: 833-840.
    [18] Zhang Y, Hu J, Cao E, et al. (2012) Vacancy induced magnetism in SrTiO3. J Magn Magn Mater 324: 1770-1775.
    [19] Tsumura T, Matsuoka K, Toyoda M (2010) Formation and annealing of BaTiO3 and SrTiO3 nanoparticles in KOH solution. J Mater Sci Technol 26: 33-38.
    [20] Rangel-Hernandez Y, Rendón-Angeles J, Matamoros-Veloza Z, et al. (2009) One-step synthesis of fine SrTiO3 particles using SrSO4 ore under alkaline hydrothermal conditions. Chem Eng J 155: 483-492.
    [21] Kim HS, Bi L, Dionne G, et al. (2008) Magnetic and magneto-optical properties of Fe-doped SrTiO3 films. Appl Phys Lett 93: 092506.
    [22] Egilmez M, Leung G, Hakimi A, et al. (2010) Origin of magnetism in La and Fe doped SrTiO3-δ films. J Appl Phys 108: 123912.
    [23] Zhang W, Li HP, Pan W (2012) Ferromagnetism in electrospun Co-doped SrTiO3 nanofibers. J Mater Sci 47: 8216-8222.
    [24] Dong XL, Zhang KH, Xu MX (2018) First-principles study of electronic structure and magnetic properties of SrTi1-xMxO3 (M = Cr, Mn, Fe, Co, or Ni). Frontiers Phys 13: 137106.
    [25] Gillani S, Ahmad R, Rizwan M, et al. (2020) First-principles investigation of structural, electronic, optical and thermal properties of Zinc doped SrTiO3. Optik 201: 163481.
    [26] Zhou X, Shi J, Li C (2011) Effect of metal doping on electronic structure and visible light absorption of SrTiO3 and NaTaO3 (Metal = Mn, Fe, and Co). J Phys Chem C 115: 8305-8311.
    [27] Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77: 3865-3868.
    [28] Schwarz K, Blaha P (2003) Solid state calculations using WIEN2k. Comp Mater Sci 28: 259-273.
    [29] Blaha P, Schwarz K, Madsen GK (2002) Electronic structure calculations of solids using the WIEN2k package for material sciences. Comput Phys Commun 147: 71-76.
    [30] Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140: 1133.
    [31] Tran F, Blaha P (2009) Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys Rev Lett 102: 226401.
    [32] Blaha P, Schwarz K, Madsen G, et al. (2001) WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Austria: Vienna University of Technology.
    [33] Benrekia A, Benkhettou N, Nassour A, et al. (2012) Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations. Physica B 407: 2632-2636.
    [34] Johnston K, Castell MR, Paxton AT, et al. (2004) SrTiO3 (001) (2×1) reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images. Phys Rev B 70: 085415.
    [35] Yang YT, Wu J, Cai YR, et al. (2008) First principles investigation on conductivity mechanism of p-type K: ZnO. Acta Phys Sin 51: 7151-7156.
    [36] Jones RO, Gunnarsson O (1989) The density functional formalism, its applications and prospects. Rev Mod Phys 61: 689-746.
    [37] Burstein E (1954) Anomalous optical absorption limit in InSb. Phys Rev 93: 632.
    [38] Wei W, Dai Y, Jin H, et al. (2009) Density functional characterization of the electronic structure and optical properties of Cr-doped SrTiO3. J Phys D Appl Phys 42: 055401.
    [39] Asahi R, Morikawa T, Ohwaki T, et al. (2001) Visible-light photocatalysis in nitrogen-doped titanium oxides. Science 293: 269-271.
    [40] Mi L, Zhang Y, Wang PN (2008) First-principles study of the hydrogen doping influence on the geometric and electronic structures of N-doped TiO2. Chem Phys Lett 458: 341-345.
  • Reader Comments
  • © 2020 the Author(s), licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0)
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Metrics

Article views(3037) PDF downloads(339) Cited by(4)

Article outline

Figures and Tables

Figures(5)  /  Tables(2)

Other Articles By Authors

/

DownLoad:  Full-Size Img  PowerPoint
Return
Return

Catalog