DFT and TD-DFT studies of 1,3,5-Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cells

Abstract

The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). All calculations were performed utilizing the density functional theory (DFT) and TD/DFT procedures at B3LYP/6-311G level. The ground state geometry, frontier molecular orbital (FMO), photoelectric properties and reorganization energies and the absorption spectra were investigated. The energy levels of highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) were calculated for HTM1-HTM9, compared to all of the compounds under investigation and the spiro-OMeTAD, HTM 8 has the lowest HOMO energy level, indicating a favourable overlap with the MAPbI3 perovskite active layer.