The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study
arXiv:2401.09365 · doi:10.5488/CMP.26.43703
Abstract
The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs), it is possible to tune these interlayer interactions. We systematically investigate structural and electronic properties of Janus MoSSe monolayer/graphene-like Aluminum Nitrides (MoSSe/g-AlN) heterostructures with point defects by employing density functional theory calculations with the inclusion of the nonlocal van der Waals correction. The findings indicate that the examined heterostructures are energetically and thermodynamically stable, and their electronic structures can be readily modified by creating a heterostructure with the defects in g-AlN monolayer. This heterostructure exhibits an indirect semiconductor with the band gap of 1.627 eV which is in the visible infrared region. It can be of interest for photovoltaic applications. When a single N atom or Al atom is removed from a monolayer of g-AlN in the heterostructure, creating vacancy defects, the material exhibits similar electronic band structures with localized states within the band gap which can be used for deliberately tailoring the electronic properties of the MoSSe/g-AlN heterostructure. These tunable results can offer exciting opportunities for designing nanoelectronics devices based on MoSSe/g-AlN heterojunctions.
10 pages, 5 figures, 1 table
References in corpus (8)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition
- Atomically thin p-n junctions with van der Waals heterointerfaces
- Towards Intrinsic Charge Transport in Monolayer Molybdenum Disulfide by Defect and Interface Engineering
- Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
- Electronic and optical properties of bilayer blue phosphorus
- Electrically tunable magnetism and unique intralayer charge transfer in Janus monolayer MnSSe for spintronics applications
- Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study