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

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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

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Title: Effect of graphene substrate on the spectroscopic properties of photovoltaic molecules: role of the in-plane and out-of-plane π-bonds
Author: Wawrzyniak Adamczewska, Małgorzata; Wierzbowska, Małgorzata; Meléndez Martínez, Juan José
Abstract: La estructura electrónica del pentaceno decorado con grupos dipolos (d-pentaceno) y adsorbido en un sustrato de grafeno se ha estudiado dentro de la teoría de la densidad funcional. Se han considerado tres configuraciones de referencia, a saber, la molécula ideal sin distorsiones, la molécula real, incluidas las distorsiones intramoleculares y la molécula adsorbida en el grafeno. Los cálculos muestran una redistribución de carga notable dentro del sistema d-pentaceno + grafeno debido a la distorsión molecular, así como a la formación de enlaces π débiles entre la molécula y el sustrato. Además, el efecto de la modificación química de la saturación terminal con –H por –OH y = O se verifica para explorar la posibilidad de “ingeniería de niveles”. La parte imaginaria de la función dieléctrica del d-pentaceno en las conformaciones ideal y distorsionada y la molécula adsorbida en el grafeno se calcularon dentro de la aproximación de la fase aleatoria. Los resultados muestran que, aunque las distorsiones moleculares cambian apreciablemente el espectro de absorción del d-pentaceno aislado, la molécula adsorbida exhibe un espectro óptico que imita bastante al grafeno único.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.
URI: http://hdl.handle.net/10662/8033
Date: 2017


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