Abstract
Herein, we studied the interface between the solar cell absorber layer (Cs2TiBr6) and electron transport layer (TiO2) using density functional calculations. The band structures of TiO2 and the heterostructure are calculated using HSE06 functional and they have direct band gap nature with values of 3.09 eV and 1.79 eV, respectively. Also, the calculated band gap values of Cs2TiBr6 using HSE06 functional is 1.94 eV and it is an indirect band gap material. From the calculated band edge positions of (001) oriented films of Cs2TiBr6, and TiO2, it is observed to have a staggered (Type-II) band alignment. The absorption coefficient calculations reveal that in the visible spectral region, Cs2TiBr6 exhibits higher absorption coefficient values than the heterostructure and TiO2. The effective mass values imply that the charge carriers have high mobility in TiO2 compared to Cs2TiBr6 and their interface.
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