Absorbance Optical Properties Calculation of ABX3 (A = Cs, Li; B = Pb; X = I, Br, Cl) Cubic Phase Using Density Functional Theory (DFT) Method

Abstract

Organic-inorganic perovskite is attracting much attention because it can be used for optoelectronic applications, such as solar cells and energy storage materials. In this study, we calculated the absorbance optical properties of perovskite ABX3 (A = Cs, Li; B = Pb; X = I, Br, Cl) in the cubic phase using DFT, one of the most common methods for analyzing the optical properties of materials. These studies were undertaken to determine the optical absorbance properties of the ABX3 perovskite as a potential for optoelectronic applications. The calculation was initiated by finding the optimization of pseudopotential and k_point, and pseudopotential GGA-PBE and k_point 8 x 8 x 8 are used as parameters to calculate absorbance optical properties. The absorbance calculation results are at a wavelength of 305.59 nm with a bandgap of 1.7608 eV for CsPbBr3, 380.78 nm with a bandgap of 2.27 eV for CsPbCl3, 301.86 nm with a bandgap of 1.35 eV for CsPbI3, 225.04 nm with a bandgap of 1.72 eV for LiPbBr3, 201.25 nm with a bandgap of 1.55 eV for LiPbCl3, and 211.58 nm with a bandgap of 1.24 eV for LiPbI3. These results indicate that ABX3 (A = Cs, Li; B = Pb; X = I, Br, Cl) has a good absorbance ability. These properties make ABX3 a potential material for optoelectronic applications. Keywords: absorbance, optical properties, ABX3, cubic phase, DFT