Abstract
Replacing toxic Pb of halide perovskites is a serious challenge in the current investigation of perovskite solar cells. Vacancy-ordered double halide perovskites have attracted considerable research interest due to their excellent stability and optoelectronic properties. A series of vacancy-ordered double perovskites based on transition metal cations are comprehensively investigated in this work through first-principles calculations. Various electronic configurations of tetravalent transition metals are considered in spin-polarized calculation. Our calculations reveal electronic properties of vacancy-ordered double halide perovskites and provide a theoretical basis for the exploration of novel lead-free perovskites.
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