Electronic and optical characteristics of CaLiX₃ (X = Cl, Br, I) perovskite compounds using the Tran–Blaha modified Becke–Johnson potential

Abstract

Abstract We present the results of a comprehensive investigation using the full-potential linearized augmented plane wave approach to analyze the structural characteristics, electronic structures, and optical spectra of the perovskite compounds CaLiX 3 (X = Cl, Br, or I). Various functionals were employed to simulate the exchange–correlation interactions. The calculated equilibrium structural parameters, obtained using the generalized gradient approximation, are consistent with the existing findings in the literature. The computed electronic structures reveal that the Tran–Blaha modified Becke–Johnson potential significantly enhances the bandgap. For all CaLiX 3 compounds studied, we predicted an indirect bandgap. Additionally, we observed a gradual decrease in the bandgap as the atomic size of the X element increases. The electronic states constituting the various energy bands were evaluated by computing the partial and total densities of states. In addition, we computed a variety of optical spectra, including the complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity, and electron energy loss function. The results demonstrate that a decrease in the bandgap leads to an increase in the zero-frequency limit of the dielectric function <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mi>ε</mml:mi> <mml:mrow> <mml:mo stretchy="false">(</mml:mo> <mml:mn>0</mml:mn> <mml:mo stretchy="false">)</mml:mo> </mml:mrow> <mml:mo>.</mml:mo> </mml:math> The origins of the peaks and structures in the optical spectra were identified.