Tunable Electronic and Optical Properties of MoGe2N4/AlN and MoSiGeN4/AlN van der Waals Heterostructures toward Optoelectronic and Photocatalytic Applications
Open Access
Abstract
Van der Waals (vdW) heterostructures provide an effective strategy for exploring and expanding the potential applications of two-dimensional materials. In this study, we employ first-principles density functional theory (DFT) to investigate the geometric, electronic, and optical properties of MoGe2N4/AlN and MoSiGeN4/AlN vdW heterostructures. The stable MoGe2N4/AlN heterostructure exhibits an indirect band gap semiconductor with a type-I band gap arrangement, making it suitable for optoelectronic devices. Conversely, the stable MoSiGeN4/AlN heterostructure demonstrates various band gap arrangements depending on stacking modes, rendering it suitable for photocatalysis applications. Additionally, we analyze the effects of mechanical strain and vertical electric field on the electronic properties of these heterostructures. Our results indicate that both mechanical strain and vertical electric field can adjust the band gap. Notably, application of an electric field or mechanical strain leads to the transformation of the MoGe2N4/AlN heterostructure from a type-I to a type-II band alignment and from an indirect to a direct band transfer, while MoSiGeN4/AlN can transition from a type-II to a type-I band alignment. Type-II band alignment is considered a feasible scheme for photocatalysis, photocells, and photovoltaics. The discovery of these characteristics suggests that MoGe2N4/AlN and MoSiGeN4/AlN vdW heterostructures, despite their high lattice mismatch, hold promise as tunable optoelectronic materials with excellent performance in optoelectronic devices and photocatalysis.Keywords
Funding Information
- National Nature Science Foundation of China (52263031, 20212BAB201013, 20202ACBL211004)
- Jiangxi Provincial Natural Science Foundation (52263031, 20212BAB201013, 20202ACBL211004)
- Open Project Program of Jiangxi Provincial Key Laboratory for Simulation and Modelling of Particulate Systems, Jiangxi University of Science and Technology (52263031, 20212BAB201013, 20202ACBL211004)
This publication has 60 references indexed in Scilit:
- Emerging Versatile Two‐Dimensional MoSi2N4 FamilyAdvanced Functional Materials, 2023
- High-efficiency photocatalyst based on a MoSiGeN4/SiC heterojunctionJournal of Materials Science, 2022
- Z-scheme systems of ASi2N4 (A = Mo or W) for photocatalytic water splitting and nanogeneratorsTungsten, 2021
- Two‐Dimensional Transition Metal Carbides and Nitrides (MXenes): Synthesis, Properties, and Electrochemical Energy Storage ApplicationsEnergy & Environmental Materials, 2019
- Van der Waals Heterostructures for High‐Performance Device Applications: Challenges and OpportunitiesAdvanced Materials, 2019
- A review on synthesis of graphene, h-BN and MoS2 for energy storage applications: Recent progress and perspectivesNano Research, 2019
- 2D AlN Layers Sandwiched Between Graphene and Si SubstratesAdvanced Materials, 2018
- The Prospective Two-Dimensional Graphene Nanosheets: Preparation, Functionalization and ApplicationsNano-Micro Letters, 2012
- Semiempirical GGA‐type density functional constructed with a long‐range dispersion correctionJournal of Computational Chemistry, 2006
- Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science, 1996