Abstract
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.
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