CALCULATION

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.

This study has used the recently established combination between EAM and
the TB-SMA scheme to determine the n, p, q parameters values needed for the
calculation of total energy of the three FCC metals which include Ag, Pd and Pt. The EAM and TB-SMA was established to replace the old approach of determining parameters for calculating total energy because of its improved computational efficiency and accurate results. The Microsoft excel programming language has been employed in this study to reproduce results with good accuracy as compared with previous studies using other programming software.