First-Principles Investigation of The Electronic Properties of Monolayer MoS₂ Using DFT-Based QuantumATK Simulations
Abstract
In this work, the electronic properties of monolayer molybdenum disulfide (MoS2) were investigated using density functional theory (DFT) within the QuantumATK simulation environment. The band structure and density of states (DOS) calculations reveal that MoS2 possesses a direct band gap of 1.74 eV and an indirect band gap of 1.27 eV. Further analysis including partial DOS and charge density distribution was performed to examine the orbital contributions and bonding characteristics. The influence of biaxial strain (±3%) on the electronic structure was also studied, showing a tunable band gap behavior. These results provide valuable insight into the electronic characteristics of MoS2 and support its potential applications in nanoelectronic and flexible device technologies.
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References
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