Terminal acceptor engineering for reduced energy dissipation and enhanced charge transport in benzodithiophene-core based donor molecules: a computational route to efficient organic solar cells

Nanoscale Advances 2026 Open access

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Authors: Sabiha Khanam, Zahraa Falah Khudair, Ines Hilali Jaghdam, Rana Farhat Mehmood, Muhammad Imran, Mohamed S Soliman, Ahmed M. Shawky, Rabaa Bousbih, Syed Muhammad Kazim Abbas Naqvi, Rasheed Ahmad Khera
DOI: 10.1039/d5na01002k
Cited by: 1
References: 61

Abstract

) down to 0.42 eV for the optimized donors. Collectively, these results demonstrate that terminal group engineering in BDT-based donors effectively tailors energy level alignment, light harvesting, and charge transport, establishing a rational design pathway toward small molecule donor systems capable of achieving high photovoltaic efficiency in OSCs, particularly through the simultaneous reduction of electron reorganization energy and energy loss.

Fields of Study & Subjects

Organic Electronics and Photovoltaics Spectroscopy and Quantum Chemical Studies Organic Light-Emitting Diodes Research

Publication details

Journal / source
Nanoscale Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
8
Issue
10
Pages
3200–3212
Publication date
1 January 2026
Language
EN