B. E. IYORZOR

Perovskite materials made of lead telluride (PbTe) have gained a lot of attention from researchers because of its potential uses in photovoltaics, optoelectronics, and thermoelectrics. They cannot, however, be fully utilized in device applications due to issues such as structural instability, mechanical constraints, electronic flaws, and suboptimal optical performance. In order to solve these problems, we comprehensively examine the structural, mechanical, electronic, and optical characteristics of PbTe perovskite using first-principles density functional theory (DFT) computations. Through the analysis of elastic constants, and formation energies, our study unveils the basic stability criteria. The mechanical resilience of the material is assessed by evaluating its mechanical properties, such as bulk modulus, shear modulus, and Poisson's ratio. Additionally, the nature of bandgap engineering and defect tolerance can be understood through the use of density of states and electronic band structure simulations. The dielectric function and absorption coefficient are examples of optical response functions that are calculated to maximize light-harvesting efficiency. Our findings point to potential strain engineering and doping techniques to improve PbTe's stability, electrical performance, and optical activity, hence increasing its suitability for use in next-generation energy and optoelectronic applications.

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.

The prospective use of lead(II) sulfide (PbS) perovskite in thermometric, optoelectronics, and photovoltaic have attracted a lot of interest. However, a number of issues, such as inadequate optical absorption, mechanical softness, suboptimal electrical characteristics, and structural instability, make practical use of it difficult. In this work, we thoroughly examine the structural, mechanical, electrical, and optical characteristics of PbS perovskite using first-principles density functional theory (DFT) computations. Our study reveals the fundamental stability requirements by analyzing formation energies and elastic constants. By analyzing the material's mechanical characteristics, including bulk modulus, shear modulus, and Poisson's ratio, the mechanical resilience of the material is evaluated. In order to maximize light-harvesting capabilities, optical characteristics such as the dielectric function and absorption coefficient are also investigated. We suggest doping, strain engineering, and defect passivation techniques to improve PbS's stability, mechanical strength, and optoelectronic efficiency in order to get beyond current restrictions. Our research provides important information for improving PbS-based materials for upcoming electrical and energy applications.