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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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Principais autores: Abdul Ghaffar, Afifa Yousuf, Muhammad Zahid Qureshi, Muhammad Arif Ali, Muhammad Arshad
Format: Artigo
Sprog:Inglês
Udgivet: Nature Portfolio 2026-01-01
Serier:Scientific Reports
Fag:
Benzothiadiazole
Organic solar cells
DFT/TD-DFT
Photovoltaic properties
Open circuit voltage
Online adgang:https://doi.org/10.1038/s41598-026-35432-6
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