DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

Abstract

To improve the hole-transport ability and photoelectric properties of perovskite solar cells, the ground-state geometry, frontier molecular orbital, and mobility of two organic molecules were investigated using density functional theory (DFT) with the Marcus hopping model. The absorption spectra were calculated using time-dependent DFT. The result indicated that the increase in the conjugated chain and change in the substituted group location from meta to para cause low mobility, which has a negative effect on the hole-transporting ability.