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.

有机-无机杂化钙钛矿由于其优异的性能而受到了广泛的关注。然而，铅元素的污染以及在强光和高温下的不稳定性仍然是要解决的问题。在这项工作中，我们通过第一性原理计算研究了Cs和Zn共掺杂的有机-无机杂化钙钛矿的结构和光电性能。结果表明，A位和B位掺杂的协同效应提高了晶格稳定性，通过减少铅元素的含量降低了污染，并诱导了1.5–2.2 eV的可调节带隙。在可见光区域，不同掺杂比例的钙钛矿的光吸收得到增强。观察到Zn 3d4s，Pb 6s6p和I 5s5p状态之间的杂交，从而阐明了增强的起源。