Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells

Abstract

It is very important to reveal the influence of different electric field directions on dye sensitizers. Thus, in this study, we investigated the electronic structures and optical properties of six designed aryl amine organic dye models under different electric fields using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Moreover, the electronic structures and optical properties of these studied dyes with different electric field in tetrahydrofuran (THF) were also calculated. The key parameters of the short-circuit current density (J_sc), including light harvesting efficiency (LHE) and intra-molecular charge transfer (ICT), are discussed in detail. With dye T adsorbed on the anatase(101) surface, the periodic models with the exposed anatase(101) surface were employed to investigate the geometrical and electronic injection process. We expect that the present study will establish the relationship between the electric field and efficiency and provide a better understanding of the operation mechanism of DSSCs in detail.