New compounds based on quaterthiophene and benzo[1,2,5] thiadiazole for solar cells application: correlation structure/electronic properties

Mohammed Bouachrine, Aziz El Alamy, Amina Amine, Mohamed Hamidi & Simohamemd Bouzzine
In this work, we report theoretical analysis on the geometries and optoelectronic properties of new small conjugated compounds based on quarterthiophene and benzo[1,2,5]thiadiazole as acceptor. These compounds were designed and characterized by using density functional theory (DFT) and time-dependent (TD) calculations. The study of the structural and optoelectronic properties (HOMO, LUMO, Gap energy, Voc) was realized by using DFT method at Becke’s three-parameter functional and Lee– Yang–Parr functional (B3LYP) level with 6-31G(d) basis set. The...
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