Emergence of metallic states at 2D MoSSe/GaAs Janus interface : a DFT study
Albar, Arwa; Aravindh, S Assa (2021-09-10)
Arwa Albar and S Assa Aravindh 2021 J. Phys.: Condens. Matter 33 475701
© 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.
https://creativecommons.org/licenses/by-nc-nd/4.0/
https://urn.fi/URN:NBN:fi-fe202301112346
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Abstract
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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