Density Functional Theory Study on the Electrical Properties of α-CsPbX3 (X=I, Cl, Br)
AbstractAll-inorganic perovskite solar cells have become more important in the commercialization of the photovoltaic devices. In this study the structural, electronic properties of inorganic metal halide cubic perovskites CsPbX3 (X = I, Br, Cl) for perovskite solar cells are simulated using first-principles Density Functional Theory (DFT). The newly adjusted parameters make the calculations more accurate. These compounds are semiconductors with direct band gap energy. Results suggest that the α-CsPbX3 (X=I, Cl, Br) have a wide bandgap adjustment range with potential application in solar cells and other optoelectronic energy devices. On the basis of the electronic properties, one can expect that the α-CsPbI3 would be a better used to perovskite solar cell. α -CsPbCl3 and α-CsPbBr3 better suitable for others photovoltaic device.
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