Molecular engineering of several butterfly-shaped hole transport materials containing dibenzo[b,d]thiophene core for perovskite photovoltaics.

ABSTRACT: Several butterfly-shaped materials composed of dibenzo[b,d]thiophene (DBT) and dibenzo-dithiophene (DBT5) cores were designed as hole transporting materials (HTMs) and their properties were studied by density functional theory (DFT) computations for usage in mesoscopic n-i-p perovskite solar cells (PSCs). To choose suitable HTMs, it was displayed that both of lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energies of molecules were located higher than those of CH₃NH₃PbI₃ (MAPbI₃) perovskite as they were able to transfer holes from the MAPbI₃ toward Ag cathode. Negative solvation energy (ΔE_solvation) values for all HTMs (within the range of - 5.185 to - 18.140 kcal/mol) revealed their

SUBMITTER: Shariatinia Z 

PROVIDER: S-EPMC9386032 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature