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
Mingwei Cao, Lei Wang, Huanhuan Gao, Hao Jiang, Haiyang Song
Abstract
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 and screening of efficient NFAs.
Topics & Concepts
ChemistrySubstitution (logic)SeleniumThiopheneExcited stateComputational chemistryPhotovoltaic systemElectronic structurePhotochemistryOrganic chemistryAtomic physicsComputer scienceEcologyBiologyPhysicsProgramming languageOrganic Electronics and PhotovoltaicsMolecular Junctions and NanostructuresPhotochemistry and Electron Transfer Studies