Electronic, structural and optical properties of cerium and zinc co-doped organic-inorganic halide perovskites for photovoltaic application

Organic-inorganic hybrid perovskites have been receiving considerable attention due to their excellent performances. However, the pollution of the lead element and the instability under strong light and high temperatures are still problems to be solved. In this work, we studied the structure and photoelectrical properties of Cs and Zn co-doped organic-inorganic hybrid perovskite by first-principles calculations. Results showed the synergy effects of A-site and B-site doping improved the lattice stability, reduced pollution via the decreased contents of lead elements and also induced an adjustable bandgap of 1.5-2.2 eV. The optical absorption of perovskites with different doping ratios was enhanced in the visible region. The hybridization among Zn 3d4s, Pb 6s6p, and I 5s5p states were observed, clarifying the origin of the enhancement. The Cs and Zn co-doped perovskites with adjustable band gaps are expected to be used in single-junction, multijunction, and tandem solar cells.

Automated summary

This study investigated the structure and photoelectrical properties of Cs and Zn co-doped organic-inorganic hybrid perovskite using first-principles calculations. The results showed that the synergy effects of A-site and B-site doping improved lattice stability and reduced pollution, while inducing an adjustable bandgap. The optical absorption in the visible region was enhanced, with observed hybridization among different elemental states.