A FIRST PRINCIPLE CALCULATION ON THE STRUCTURAL, OPTICAL, MECHANICALAND ELECTRONIC PROPERTIES OF PbS PEROVSKITE MATERIAL

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.