Surveying Novel Pyrazine Acceptor Materials for Bulk Heterojunction Solar Cells: Computational Insights into...

The design of organic electron acceptor materials is fundamental to the development of bulk heterojunction solar cells with outstanding photovoltaic performance. Among these materials, pyrazine-based π-conjugated acceptor electron acceptors have shown significant advances over conventional acceptor materials, offering improved suitability for optoelectronic applications as well as greater cost-effectiveness and stability. This comprehensive theoretical study examines the potential of novel pyrazine derivatives (C1-C5) as acceptor materials in heterojunction solar cells. Time-dependent DFT (TD-DFT) and density functional theory (DFT) computation have been employed to examine critical aspects, including analysis of boundary molecular orbitals, density of states, electron and whole-electron reorganization energies, molecular electrostatic potential, global reactivity parameters, and photovoltaic performance. This study examines the impact of acceptor-final variations on the electronic and photovoltaic properties of newly designed materials (C1-C5). The results demonstrate that these materials possess excellent optical properties, a low bandgap, optimum open-circuit voltage and energy levels well aligned with the PTB7-Th donor.