First-Principles Investigation of the Electronic Properties of Monolayer MoSe₂

Monolayer molybdenum diselenide (MoSe₂), a notable two-dimensional transition metal dichalcogenide, has garnered significant attention for its favorable electronic structure and potential applications in optoelectronic and photovoltaic-related fields. In this work, the intrinsic electronic properties of monolayer MoSe₂ are systematically investigated using first-principles calculations based on density functional theory. The electronic band structure and total density of states are calculated to provide a comprehensive description of the fundamental electronic behavior of the material. The results indicate that monolayer MoSe₂ is a direct band-gap semiconductor, with both the valence band maximum and the conduction band minimum located at the K point of the Brillouin zone. The calculated band gap is consistent with previously reported theoretical results, confirming the reliability of the computational methods employed. Analysis of the band dispersion reveals relatively flat valence bands and more dispersive conduction bands near the K point, suggesting distinct effective masses for holes and electrons. Furthermore, the density of states analysis shows that the electronic states near the band edges are predominantly contributed by Mo-d and Se-p orbitals, highlighting the key role of orbital hybridization in determining the electronic structure. Overall, this study provides a clear and consistent understanding of the electronic properties of monolayer MoSe₂ and offers a useful theoretical reference for future investigations of two-dimensional transition metal dichalcogenides and their optoelectronic-related applications.