A FIRST PRINCIPLE CALCULATION ON THE STRUCTURAL, MECHANICAL AND ELECTRONIC PROPERTIES OFPbSe PEROVSKITE MATERIAL
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Abstract
In this work, the structural, mechanical, and electronic properties of PbSeperovskite materials are investigated in detail ab initio using spin-polarizedDFT, using the Ultra Soft Pseudopotential (USPP) method in the QuantumEspresso(QE)software package, the total energy was calculated and the lattice constantsoptimized using the Perdew-Burke-Ernzerhof (PBE) formulationof theGeneralized Gradient Approximation (GGA). In excellent agreement with previously published theoretical values, thestudyproduced optimized equilibrium lattice parameters, band structures, elasticconstants, and elastic moduli. Additionally, the Density of States (DOS) andbandstructures were analyzed in order to comprehensively study the electricalcharacteristics. The findings support the efficacy of the computational techniques used andofferathorough understanding of the structural, mechanical, and electrical propertiesofPbSe perovskites. These discoveries add to the growing corpus of informationon x perovskite materials and provide insightful information for upcoming studiesandtechnological uses.
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