The computation parameters optimizations for electronic structure calculation of LiPbl3 perovskite by the density functional theory method

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Inorganic metal halide perovskite crystals, such as CsPbI3, have been extensively studied for solar cell applications due to their structural stability and high energy conversion efficiency. In this paper, we report the optimizations of computation parameters, namely the kinetic energy cut-off, k-point and lattice constant, which were used in the electronic structure calculations of LiPbI3 crystal. The calculations were based on the Density Functional Theory (DFT) method using the Quantum Espresso computational package. The variable-cell relaxation algorithm (vc-relax) was employed for obtaining the lowest total energy value by using ultrasoft pseudopotentials and Perdew-Burke-Ernzerhof (PBE) exchange-correlation functions. The optimum of kinetic energy cut-off was obtained to be 40 Rydberg, the k-point was at least of 5×5×5, and the band gap energy was 1.45 eV. The calculated electronic structure shows that LiPbI3 properties are different from CsPbI3, but it may have a semiconductor property.