Article

First-Principles Investigation of The Electronic Properties of Monolayer MoS₂ Using DFT-Based QuantumATK Simulations

M. M. KhalilloevDepartment of Physics, Urgench State University, Urgench, UzbekistanB. O. JabbarovaDepartment of Physics, Urgench State University, Urgench, UzbekistanAsrorbek HasanovDepartment of Physics, Urgench State University, Urgench, UzbekistanGhayrat IbodullaevDepartment of Physics and Mathematics, Urgench State Pedagogical Institute, Urgench, UzbekistanA. É. AtamuratovDepartment of Physics, Urgench State University, Urgench, Uzbekistan

East European Journal of Physicsjournal2026uk

ABI

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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Topics

2D Materials and Applications Graphene research and applications Heusler alloys: electronic and magnetic properties

Identifiers

DOI: 10.26565/2312-4334-2026-1-23

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