The advantages of organic-inorganic hybrid halide perovskites and related materials, such as high absorption coefficient, appropriate band gap, excellent carrier mobility, and long carrier life, provide the possibility for the preparation of low-cost and high-efficiency solar cell materials. Among the inorganic materials, CsPbI is paid more attention to by researchers as CsPbI has incomparable advantages. In this paper, based on density functional theory (DFT), we first analyze the crystal structure, electronic properties, and work function of two common bulk structures of CsPbI and their slices, and then, we study the carrier mobility, exciton binding energy, and light absorption coefficient.
View Article and Find Full Text PDFThe photoelectric conversion efficiency of perovskite solar cells has improved rapidly, but their stability is poor, which is an important factor that restricts their commercial production. This paper studies the physical and chemical stability of perovskite solar cells based on first principles. It is well known that methylamido lead iodide compounds and methylamino lead iodide compounds are easily degraded into NHCH[double bond, length as m-dash]NHI, CHNHI and PbI.
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