Ab Initio Investigation of optoelectronic properties of Monolayer MoS₂

Molybdenum disulfide (MoS) monolayers have attracted significant attention as promising materials for nextgeneration optoelectronic applications owing to their direct bandgap and high carrier mobility.However, the performance of practical devices is strongly influenced by the transition in structure from bulk to monolayer MoS.In this study, we carry out a systematic first-principles investigation of monolayer MoS using Density Functional Theory (DFT) as implemented in the Quantum ESPRESSO package.Using a supercell approach, we evaluate its thermodynamic stability, electronic structure, and optical properties.The results offer a comprehensive insight into the fundamental physics of monolayer MoS and provide a foundation for tailoring the properties of two-dimensional materials for advanced technological applications.