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

Arwa Albar; S Assa Aravindh

doi:10.1088/1361-648X/ac2202

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

J Phys Condens Matter. 2021 Sep 10;33(47). doi: 10.1088/1361-648X/ac2202.

Authors

Arwa Albar¹, S Assa Aravindh²

Affiliations

¹ Physics Department, Faculty of Science, University of Jeddah, PO Box 80327, Jeddah 21589, Saudi Arabia.
² Nano and Molecular Systems Research Unit, University of Oulu, Pentti Kaiteran katu 1, Oulu 90570, Finland.

PMID: 34450605
DOI: 10.1088/1361-648X/ac2202

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.

Keywords: Janus material; density functional theory; heterostructures; semiconductor.