Effect of graphene substrate on the spectroscopic properties of photovoltaic molecules: role of the in-plane and out-of-plane π-bonds

Małgorzata Wawrzyniak-Adamczewska; Małgorzata Wierzbowska; Juan José Meléndez; Małgorzata Wawrzyniak-Adamczewska; Małgorzata Wierzbowska; Juan José Meléndez

doi:10.3934/matersci.2017.1.89

AIMS Materials Science

2017, Volume 4, Issue 1: 89-101. doi: 10.3934/matersci.2017.1.89

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Effect of graphene substrate on the spectroscopic properties of photovoltaic molecules: role of the in-plane and out-of-plane π-bonds

1.
Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań, Poland
2.
Institut of Physics, Polish Academy of Sciences (PAS), Aleja Lotnikow 32/46, 02-668 Warszawa, Poland
3.
Department of Physics and Institute for Advanced Scientific Computing of Extremadura (ICCAEX), University of Extremadura, Avenida de Elvas, s/n, 06006, Badajoz, Spain

Received: 30 October 2016 Accepted: 25 December 2016 Published: 05 January 2017

The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the ideal molecule without distortions, the actual molecule including intramolecular distortions and the molecule adsorbed onto graphene. Calculations show a noticeable charge redistribution within the d-pentacene + graphene system due to molecular distortion, as well as the formation of weak π-bonds between the molecule and the substrate. Additionally, the effect of the chemical modification of the terminal saturation with –H by –OH and =O is checked to explore the possibility of “levels engineering”. The imaginary part of the dielectric function of d-pentacene in the ideal and distorted conformations and the molecule adsorbed at graphene were calculated within the random phase approximation. Results show that, even though molecular distortions change apreciably the absorption spectrum of isolated d-pentacene, the adsorbed molecule exhibits an optical spectrum which mimics quite much that of single graphene.
- graphene,
- pentacene,
- photovoltaics,
- ferroelectric π-stacking,
- optical properties
Citation: Małgorzata Wawrzyniak-Adamczewska, Małgorzata Wierzbowska, Juan José Meléndez. Effect of graphene substrate on the spectroscopic properties of photovoltaic molecules: role of the in-plane and out-of-plane π-bonds[J]. AIMS Materials Science, 2017, 4(1): 89-101. doi: 10.3934/matersci.2017.1.89

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Abstract

The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the ideal molecule without distortions, the actual molecule including intramolecular distortions and the molecule adsorbed onto graphene. Calculations show a noticeable charge redistribution within the d-pentacene + graphene system due to molecular distortion, as well as the formation of weak π-bonds between the molecule and the substrate. Additionally, the effect of the chemical modification of the terminal saturation with –H by –OH and =O is checked to explore the possibility of “levels engineering”. The imaginary part of the dielectric function of d-pentacene in the ideal and distorted conformations and the molecule adsorbed at graphene were calculated within the random phase approximation. Results show that, even though molecular distortions change apreciably the absorption spectrum of isolated d-pentacene, the adsorbed molecule exhibits an optical spectrum which mimics quite much that of single graphene.

References

[1]	Rashid bin Mohd Yusoff A, Dai L, Cheng HM, et al. (2015) Graphene based energy devices. Nanoscale 7: 6881–6882.
[2]	Ozyilmaz B, Saha S, Toh CT, et al. (2013) Photovoltaic cell with graphene-ferroelectric electrode. United States Patent Application US 14/385, 680.
[3]	Loh KP, Tong SW, Wu J (2016) Graphene and graphene-like molecules: prospects in solar cells. J Am Chem Soc 138: 1095–1102. doi: 10.1021/jacs.5b10917
[4]	Reinert F (2013) Graphene gets molecules into order. Nat Phys 9: 321–322. doi: 10.1038/nphys2643
[5]	Colson J W, Woll AR, Mukherjee A, et al. (2011) Oriented 2D covalent organic framework thin films on single-layer graphene. Science 332: 228–231. doi: 10.1126/science.1202747
[6]	Wierzbowska M, Wawrzyniak-Adamczewska M (2016) Cascade Donor-Acceptor Organic Ferroelectric Layers, between Graphene Sheets, for Solar Cell Applications. RSC Adv 6: 49988–49994. doi: 10.1039/C6RA07221F
[7]	Wigner E, Bardeen J (1935) Theory of the Work Functions of Monovalent Metals. Phys Rev 48: 84. doi: 10.1103/PhysRev.48.84
[8]	Wawrzyniak-Adamczewska M,Wierzbowska M (2016) Separate-Path electron and hole transport across π-stacked ferroelectrics for photovoltaic applications. J Phys Chem C 120: 7748–7756.
[9]	Ljungberg MP, Vänskä O, Koval P, et al. (2016) Charge transfer states at the interface of the pentacene monolayer on TiO₂ and their influence on the optical spectrum. Available from: http://www.arXiv.org/abs/1610.01789.
[10]	Masiak PM, Wierzbowska M (2017) Ferroelectric π-stacks of molecules with the energy gaps in the sunlight range. J Mater Sci [In Press].
[11]	Xu L, Yu Y, Lin J, et al. (2016) On-surface synthesis of two-dimensional imine polymers with a tunable band gap: a combined STM, DFT and Monte Carlo investigation. Nanoscale 8: 8568. doi: 10.1039/C5NR07663C
[12]	Giannozzi P, Baroni S, Bonini N, et al. (2009) QUANTUM ESPRESSO: a modular and opensource software project for quantum simulation of materials. J Phys: Condens Matter 21: 395502. doi: 10.1088/0953-8984/21/39/395502
[13]	Perdew JP, Burke K, Ernzerhof M (1996) Generalized Gradient Approximation made simple. Phys Rev Lett 77: 3865–3868. doi: 10.1103/PhysRevLett.77.3865
[14]	Monkhorst HD, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13: 5188–5192. doi: 10.1103/PhysRevB.13.5188
[15]	Fletcher R (1987) Practical methods of optimization, 2nd. Eds., John Wiley & sons, Chichester, UK.
[16]	Marini A, Hogan C, Grüning M, et al. (2009) YAMBO: an ab initio tool for excited state calculations. Comp Phys Comm 180: 1392–1403. doi: 10.1016/j.cpc.2009.02.003
[17]	Filippetti A, Spaldin NA (2003) Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems. Phys Rev B 67: 125109. doi: 10.1103/PhysRevB.67.125109
[18]	Wierzbowska M, Majewski JA (2011) Forces and Atomic Relaxation in Density Functional Theory with the Pseudopotential Self-Interaction Correction. Phys Rev B 84: 245129. doi: 10.1103/PhysRevB.84.245129

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