Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

• DOI: 10.1039/d2nj04490k
• Publication Date: 2022-12-09T11:41:31Z
• Authors: Mingwei Cao; Lei Wang; Huanhuan Gao; Hao Jiang; Haiyang Song
• Keywords: Substitution (logic)

The selenium-substituted Y6-type molecule's characteristic parameters and excited state properties were studied using quantum chemistry methods, which provides a theoretical basis for the prediction screening of efficient NFAs.