2026/07/01 by Prerona Singha, Pradip Kr. Kalita
Materials Science · Physics and Astronomy · #2D Materials and Applications #Band gap #Conductance #Electron transport chain #Graphene research and applications #Modulation (music) #Molybdenum disulfide #Monolayer #Quantum #Semiconductor #Surface and Thin Film Phenomena #Work (physics)
paper · doi:10.1002/andp.70252
openalex publication_date 2026/07/01 · openalex created_date 2026/07/25 · openalex updated_date 2026/07/25
ABSTRACT Monolayer molybdenum disulfide (MoS 2 ) is a two‐dimensional semiconductor with a direct ∼1.8 eV band gap, making it promising for nano‐electronic devices. This work presents a theoretical study of electron transport in monolayer MoS 2 using a multi‐orbital tight‐binding (TB) model and the non‐equilibrium Green's function (NEGF) formalism. The TB Hamiltonian, fit to reproduce the first‐principles band structure, is implemented in a quantum transport code to simulate a two‐terminal MoS 2 device. The electronic band structure and density of states are calculated using the multi‐orbital tight‐binding framework, and the transport behavior is analysed through energy‐dependent transmission spectra, temperature‐dependent current–voltage characteristics, and field‐effect mobility. The NEGF method is further used to investigate how atomic defects affect conductance. Our results show a direct band gap at the K‐point, thermally activated transport behavior, mobility degradation at elevated temperatures, and a strong suppression of conductance by atomic vacancies. These findings provide insight into performance limits and design considerations for MoS 2 ‐based transistors.