Assessing the viability of Caesium-based double perovskite for technological applications
DOI:
https://doi.org/10.31349/RevMexFis.71.060503Keywords:
GGA and TB-mBJ, Halide double perovskite, Solar energy, SemiconductorsAbstract
This research aims to provide a comprehensive understanding of the structural, elastic, electronic, and optical properties of the Cs2PbBeBr6 halide double perovskite (HDP). In this study, all self-consistent field (SCF) calculations were performed using density functional theory (DFT) within the full-potential linear augmented plane-wave (FP-LAPW) method, as implemented in the Wien2k code. The Perdew-BurkeErnzerhof (PBE) generalized gradient approximation (GGA) and the Tran-Blaha modified Becke−Johnson (TB-mBJ) methods were employed to accurately describe the exchange-correlation interactions. Our findings indicate that Cs2PbBeBr6 is stable in a cubic structure (Fm-3m), supported by phase stability analysis, enthalpy of formation, tolerance factor, and elastic constants. The compound exhibits ductile behavior, as assessed by Poisson’s and Pugh’s ratios. The electronic band structure reveals an indirect band gap of 2.243 eV and 3.248 eV, calculated using the GGA and TB-mBJ methods, respectively. Optical spectra calculations were performed in the energy range of 0 to 13 eV for each of the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. The optical properties of Cs2PbBeBr6 in the visible range are particularly significant, offering strong potential for applications such as solar energy harvesting. These characteristics make the compound a promising candidate for optoelectronic devices.
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