University of Oulu

Arwa Albar and S Assa Aravindh 2021 J. Phys.: Condens. Matter 33 475701

Emergence of metallic states at 2D MoSSe/GaAs Janus interface : a DFT study

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Author: Albar, Arwa1; Aravindh, S Assa2
Organizations: 1Physics Department, Faculty of Science, University of Jeddah, PO Box 80327, Jeddah 21589, Saudi Arabia
2Nano and Molecular Systems Research Unit, University of Oulu, Pentti Kaiteran katu 1, Oulu 90570, Finland
Format: article
Version: accepted version
Access: open
Online Access: PDF Full Text (PDF, 6.9 MB)
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Language: English
Published: IOP Publishing, 2021
Publish Date: 2023-01-11


The stability and the electronic properties of two dimensional (2D) GaAs/MoSSe Janus interfaces were investigated using first principles density functional theory calculations. The effect of different atomic terminations on the interface stability, electronic properties and charge transfer at the interfaces were analyzed. Metallic states are formed at the stable MoSSe/GaAs interface owing to the synergistic effect of the presence of 2D occupied antibonding states in MoSSe and the band alignment at the interface. The non-symmetric structure of MoSSe Janus material turns out to play a key role to control the electronic properties of the stable Janus interface, which will be crucial deciding factor for practical applications.

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Series: Journal of physics. Condensed matter
ISSN: 0953-8984
ISSN-E: 1361-648X
ISSN-L: 0953-8984
Volume: 33
Issue: 47
Article number: 475701
DOI: 10.1088/1361-648X/ac2202
Type of Publication: A1 Journal article – refereed
Field of Science: 221 Nanotechnology
114 Physical sciences
Funding: This work was supported by the Academy of Finland (Grant No. 311934). The computing resources in this work are provided by CSC-IT Center for Science, Finland.
Copyright information: © 2021 IOP Publishing Ltd. This Accepted Manuscript is available for reuse under a CC BY-NC-ND licence after the 12 month embargo period provided that all the terms of the licence are adhered to.