Platinum-Acetylide-Based Small Molecule Donors for High-Efficiency T-OPVs: A Theoretical Exploration of Optimized ISC and Charge Transfer Dynamics.

Authors

Shuangbao Li, Zi'an Wang, Lingfeng Sheng, Zhongmin Su

Published in

The journal of physical chemistry. A. Jul 12, 2026. Epub Jul 12, 2026.

Abstract

To promote the development of high-efficiency triplet-material-based organic photovoltaics (T-OPVs), five novel platinum-acetylide triplet donor molecules were theoretically designed by modifying the acceptor fragments of the classic "roller-wheel" platinum-acetylide-based small molecule RWPt-2. All molecular properties were systematically evaluated via DFT and TD-DFT theoretical calculations. Structural and IRI analyses revealed that molecule 1 possessed moderate planarity, which balanced charge carrier mobility and intersystem crossing (ISC) efficiency and avoided triplet charge recombination caused by excessive planarity. Acceptor units with moderate electron-withdrawing strength effectively maintained π-electron delocalization and efficient ISC channels. Benefiting from the optimized photophysical properties and suppressed charge recombination, molecule 1 exhibited outstanding comprehensive optoelectronic performance. Theoretical predictions demonstrated that all designed molecules achieved improved power conversion efficiencies (PCEs) and good compatibility with nonfullerene acceptors (NFAs), providing reliable theoretical guidance for the rational design of high-performance T-OPV donors.

PMID:
42437359
Bibliographic data and abstract were imported from PubMed on 12 Jul 2026.

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