Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials

Abstract

Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole transport materials (HTM). By employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), it was found that the substitution of the hydrogen atom by fluorine atom in the core structure can significantly boost the hole mobility; and the replacement of core structure from electron-withdrawing group to electron-donating group has strong influence on the increment of LUMO level energy, ability to preventing electron-backflow, molecular stability and oscillator strength of HTM molecules. We hope our investigation can provide theoretical guidance to reasonably optimize HTM molecules for perovskite solar cells.

High-performance lead-free quaternary antiperovskite photovoltaic candidate Ca6N2AsSb

“…To demonstrate the implementation of the Ca 6 N 2 AsSb in solar cells, a possible device configuration is proposed, as shown in the inset in Fig. 4d, where the energy levels of the front electrode ITO, electron transport layer SnO 2 , the light absorption layer Ca 6 N 2 AsSb, hole transport layer Jy5, 20 and rear electrode aluminum (Al) are schematized. The device structure is similar to that of the commonly used FAPbI 3 -based perovskite solar cell except for the not commonly used Jy5 hole transport layer, which is required due to the high VBM energy level of Ca 6 N 2 AsSb.…”