Abstract
All-inorganic lead-based halide perovskites have attracted great attention and interest owing to their excellent phase stability. In this paper, we have studied the effect of organic cation doping with methylammonium (MA+), formamidinium (FA+), and guanidinium (GA+) on the phase stability, electronic and optical properties of α-CsPbI3. It is a good strategy to improve the phase stability of α-CsPbI3 by doping organic cation, and the transition temperature is also reduced at lower temperatures. However, the incorporation of organic cations can result in the increased band gap of α-CsPbI3, which further leads to the reduced optical absorption coefficient. Our work may provide more theoretical guidance for the experimental researchers in search of stable photovoltaic materials.
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