Zulkifli, Nur 'Adnin Akmar and Said, Suhana Mohd and Taib, Mohamad Fariz Mohamad and Arifin, K. and Mahmood, S.M. and Woon, Kai Lin and Patel, Shobhit K. and Tan, C.L. and Zakaria, Rozalina (2020) Photocatalytic Application of Two-dimensional Materials-based Heterostructure Based on Molybdenum and Tungsten Disulfides and Gallium Nitride: A Density-Functional Theory Study. Materials Today Communications, 25. p. 101646. ISSN 2352-4928, DOI https://doi.org/10.1016/j.mtcomm.2020.101646.
Full text not available from this repository.Abstract
Photocatalytic water splitting is one of the methods to produce hydrogen fuel by reducing the water into the oxygen and hydrogen provided that the bandgap of one catalyst is larger than +1.23 eV. In this paper, based on density functional theory, we investigated the structural, electronic and optical properties of heterostructure MoS2 (WS2) paired with GaN and we found out that MoS2/GaN/MoS2, WS2/GaN and WS2/GaN/WS2 vdW heterostructures are potential photocatalysts for photocatalytic applications. From the band structure and electronic partial density of states (PDOS), we confirm that all simulated heterostructures are direct semiconductors of type II band alignment with valence band maximum and conduction band minimum localized at pz orbital N atom of GaN and dz2 orbital Mo (or W) atom of MoS2 and WS2 respectively. The band offset induced by efficient interlayer charge transfer form a staggered gap which aids in exciton disassociation and charge separation. Our studied models are expected to harvest UV to visible light with absorption coefficient up to 3.38 × 10-5 cm-1 at wavelength of 102 nm. On top of that, our proposed heterosystem are also believed to be a promising device for various optoelectronic application specifically in from UV to near-infrared with high performance. © 2020 Elsevier Ltd
| Item Type: | Article |
|---|---|
| Funders: | FRGS Grant FP034-2017A, IIRG013C-2019 |
| Uncontrolled Keywords: | MoS2/GaN; WS2/GaN; Heterostructure system; Type II band alignment; Density Functional Theory; Photocatalytic |
| Subjects: | Q Science > QC Physics T Technology > TK Electrical engineering. Electronics Nuclear engineering |
| Divisions: | Faculty of Engineering Faculty of Science Faculty of Science > Department of Physics |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 12 Jan 2021 05:44 |
| Last Modified: | 20 Jan 2021 01:59 |
| URI: | http://eprints.um.edu.my/id/eprint/25685 |
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