Influence of Molecular Orientation on Photovoltaic Performance in Double Donor with Fullerene and Non-Fullerene Acceptors based Heterojunctions

Abstract

Benzodithiophene (BDT) and fullerene (C60)/non-fullerene (Y6) are donor and acceptor molecules, respectively, and are often used as organic photovoltaic (OPV) devices. In the present study, we employed density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies to explore various system orientations, focusing on structural characteristics, optoelectronic properties, and charge transfer dynamics. Our results reveal that systems with face-on-configurations exhibit deeper highest-occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies. Non-fullerene based complexes (A4 to A6) exhibit greater negative ΔGCT values compared to the fullerene-based systems (A1 to A3). Systems with a face-on orientation molecule show higher charge transfer rates than those with an edge-on orientation. Notably, A1 and A4 have the faster charge transfer rate among fullerene and non-fullerene-based systems. Thus, these results suggest that the face-on-orientation alignment of C60 and Y6 with α and β BDT units can significantly enhance the efficiency and stability of OPVs.

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Article information

Article type
Paper
Submitted
04 Mar 2025
Accepted
19 May 2025
First published
30 May 2025

Phys. Chem. Chem. Phys., 2025, Accepted Manuscript

Influence of Molecular Orientation on Photovoltaic Performance in Double Donor with Fullerene and Non-Fullerene Acceptors based Heterojunctions

S. Mahapatra and M. Shavez, Phys. Chem. Chem. Phys., 2025, Accepted Manuscript , DOI: 10.1039/D5CP00849B

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