DFT study of benzothiadiazole based small molecules for high efficiency organic photovoltaics

Abstract This study employs density functional theory (DFT) and time-dependent DFT (TD-DFT) to design and evaluate eight novel non-fullerene acceptors (NFAs) (G1–G8) for organic solar cells (OSCs). The molecules were engineered through strategic terminal group modification of a reference indacenodit...

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Autors principals:	Abdul Ghaffar, Afifa Yousuf, Muhammad Zahid Qureshi, Muhammad Arif Ali, Muhammad Arshad
Format:	Artigo
Idioma:	Inglês
Publicat:	Nature Portfolio 2026-01-01
Col·lecció:	Scientific Reports
Matèries:	Benzothiadiazole Organic solar cells DFT/TD-DFT Photovoltaic properties Open circuit voltage
Accés en línia:	https://doi.org/10.1038/s41598-026-35432-6
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