Computational Designing of Low Energy Gap Small Molecule Acceptors for Organic Solar Cells

Ahmad Irfan, Asif Mahmood


In this study, effort is done to design a series of narrowband-gap small molecule acceptors for organic solar cells. We have predicated the electronic and optical properties using theoretical methods. Results show that the orbital spatial distribution, HOMO/LUMO energy levels, band gap and optical properties can be systematically changedby modification of terminal acceptor units and conjugated system. Most of the acceptors show low energy gaps reveal thermodynamical more stability. Conjugated system help to tune the electronic properties and decrease the band gap of small molecules. Finally, we have identified potential terminal acceptor groups for proficient organic solar cell materials.


Small molecule acceptors; low band gap; organic solar cell; DFT

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Journal of the Mexican Chemical Society (J. Mex. Chem. Soc.) Vol 61, No 4 (2017). Quarterly publication (October-December). Edited and distributed by Sociedad Química de México, A.C. Barranca del Muerto 26, Col. Crédito Constructor, Del. Benito Juárez, C.P. 03940, Mexico City. Phone: +5255 56626837; +5255 56626823 Contact: Editor-in-Chief: Ignacio González-Martínez. Indexed Journal. Certificate of reserved rights granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 04-2005-052710530600-102. Certificate of lawful title and content: Under procedure. ISSN-e granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 2594-0317. ISSN granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 1870-249X. Postal registration of printed matter deposited by editors or agents granted by SEPOMEX: IM09-0312 Copyright © Sociedad Química de México, A.C. Total or partial reproduction is prohibited without written permission of the right holder. The Figures/schemes quality and the general contents of this publication are full responsibility of the authors. Updated April 24th, 2018 by Adriana Vázquez (editorial assistant, e-mail:, J. Mex. Chem. Soc., Sociedad Química de México, A.C.