2024
DOI: 10.1021/acs.iecr.3c04133
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Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

Muhammad Khalid,
Muhammad Sagir,
Muhammad Zahid
et al.

Abstract: Currently, the development of efficient photovoltaic materials is accelerated by the use of fullerene-free small molecular acceptors. Therefore, we designed and studied the optoelectronic characteristics of eight new A 1 -D-A 2 -D-A 1 configured benzothiazole-based molecules (BDIDZ2−BDIDZ9), obtained by the structural modification of the reference molecule (BDIDR1) with various acceptors. The M06/6-31G(d,p) functional was selected through a benchmarked study using DFT and the experimental UV−vis values of BDID… Show more

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