Emergence of metallic states at 2D MoSSe/GaAs Janus interface : a DFT study
|Author:||Albar, Arwa1; Aravindh, S Assa2|
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
|Online Access:||PDF Full Text (PDF, 6.9 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe202301112346
|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.
Journal of physics. Condensed matter
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
114 Physical sciences
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.
© 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.