Document Type : Original Reaearch Article
Authors
1
Assistant Professor, School of Particles and Accelerators, Institute for Research in Fundamental Sciences (IPM), Tehran, Iran.
2
Assistant Professor, Department of Physics, Faculty of Nano and Bio Science and Technology, Persian Gulf University, Bushehr, Iran.
3
Professor, Nanophysics Research Lab (NRL), Department of Physics, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
4
Professor, Department of Physics, Pontifical Catholic University of Rio de Janeiro (PUC-Rio), Rio de Janeiro, Brazil.
Abstract
In this study, the electronic and structural properties of the semiconductor MoS₂ (molybdenum disulfide) were investigated using Quantum ESPRESSO software. MoS₂ has attracted significant attention as a two-dimensional (2D) material due to its unique electronic and optoelectronic properties in the fields of nanomaterials and nanotechnology. Density Functional Theory (DFT) calculations were performed with various approximations, including the Generalized Gradient Approximation (GGA) and the inclusion of Spin-Orbit Coupling (SOC) effects. The band structure, Density of States (DOS), and energy gap of MoS₂ were calculated and analyzed. The results indicate that MoS₂ exhibits a direct energy gap in the monolayer form and an indirect gap in the multilayer state. Also, SOC effects result in energy band splitting and significant changes in the material’s electronic properties. This study provides valuable insights into the electronic behavior of MoS₂, which can be used in the design of future nano electronic and optoelectronic devices.
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