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.

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