Tarafder, KartickBangera, Kasturi V.Ray, Subhasmita2024-05-312024-05-312023https://idr.nitk.ac.in/handle/123456789/17913The use of two-dimensional metal chalcogenides in solar cells has become a popular research topic in the quest to meet global energy needs. This study concentrates on the preparation and performs a detailed investigation of the properties of various binary chalcogenide substances (II-VI and V-VI semiconductors) intended for solar cell usage. The properties of different heterostructures made from pristine semiconductors are also examined. The junction between two semiconductors is vital in separating and transferring the charge carriers. To gain insight into this phenomenon, a few heterostructures are suggested to advance the development of solar cells. The physical vapor deposition method is employed to deposit the samples (thin films), and several characterization tools are used to study the materials' structural, morphological, optical, and electrical properties. Furthermore, the optimized geometry, electronic structure, and the optical properties of the binary semiconductors and their heterostructure are explored using the first- principles Density Functional Theory calculations. The proper band edge position (CB and VB) of the pristine semiconductors, band alignment in the heterojunctions and the separation of the charge carriers at the interface are studied theoretically. This thesis aims to not only describe the properties of the junction but also provide a diverse range of materials that can be used in the next generation of solar cells.enThin filmsPVDDFTcompound semiconductor thin film solar cellsThesis