https://doi.org/10.1140/epjp/s13360-024-05814-8
Regular Article
Intriguing optoelectronic and visible-light activated photocatalytic properties of 2D AlN/GaN and TMDCs (MX2; M = Mo/W, X = S/Se) monolayers and their bilayer vdWs heterostructures
1
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016, Shenyang, Liaoning, People’s Republic of China
2
School of Materials Science and Engineering, University of Science and Technology of China, 110016, Shenyang, Liaoning, People’s Republic of China
3
Institute of Catalysis for Energy and Environment, College of Chemistry and Chemical Engineering, Shenyang Normal University, 110034, Shenyang, China
4
Lab of Theoretical Physics, Department of Physics, Hazara University, 21300, Mansehra, Pakistan
5
Department of Mathematics, College of Science, King Khalid University, P.O. Box 9004, 61466, Abha, Saudi Arabia
c
haneef.theoretician@gmail.com
Received:
20
July
2024
Accepted:
7
November
2024
Published online:
18
November
2024
First-principles calculations reveal that 2D Group III–V binary compounds (AlN/GaN) and TMDCs (MX2; M = Mo/W and X = S/Se) exhibit stable novel bilayer van der Waals (vdWs) heterostructures, with the AA-stacking pattern being the most stable. These direct band gap semiconductors have energies ranging from 1.45 to 2.96 eV, and their band gap nature enhances charge carrier mobility, which is beneficial for nanoelectronics. The p-orbital of AlN/GaN and d-orbital of TMDCs primarily contribute to the formation of conduction and valence bands, respectively. All vdWs heterobilayers show a type-II band alignment, ideal for light harvesting and detection. Bader population analysis confirms interlayer charge transfer, and the materials demonstrate strong light absorption, which is attributed to their robust quantum and dielectric confinement. MoS2 and MoSe2 notably exhibit a blue shift in their absorption spectra. Furthermore, these heterobilayers have promising photocatalytic properties for water dissociation, with band edge potentials computed for a pH range from 0 to 7, showing changes in the conduction and valence bands with varying pH levels.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
