Design and photovoltaic properties of new molecules based bithiophene for bulk heterojunction solar cells

2014/04/24 by A. Sadiki, Sadiki, A., S. M. Bouziane +7
Engineering · Materials Science · #Chalcogenide Semiconductor Thin Films #DFT #Organic Electronics and Photovoltaics #PCBM #Quantum Dots Synthesis And Properties #bithiophene #bulk heterojunction #low band gap #solar cells.

paper · doi:10.48317/imist.prsm/morjchem-v2i1.1878

openalex publication_date 2014/04/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/01

Abstract

In the present work, new π-conjugated compounds based on bithiophene have been studied by quantum chemistry using DFT (Density Functional Theory) at B3LYP/6-31G(d,p) level to examine the structural and electronic properties. The absorption spectra were simulated by TD-DFT (Time Dependent Density Functional Theory) at the same level.The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels of these compounds were calculated and compared to LUMO of fullerenes C60. Electronic, optical and photovoltaic properties have been reported in order to predict the BHJ solar cell device efficiency for studied compounds.

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