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

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.

Adsorption of gas molecules on buckled GaAs monolayer: a first-principles study

“…Previous reports show that metallic states can appear on the interface states between the substrate material, and atomic layer janus MoSSe. 51 In gas or adatom adsorption, the presence of a substrate can enhance the adsorption energy and charge transfer between an adsorbent gas or dopant atom and the adsorbing material. 52,53 However, the experimental performance of 2D material based gas sensors with substrate has been successfully predicted by modelling the free standing monolayer in DFT calculation in past studies.…”

Electronic properties of two dimensional PtSSe/SrTiO3 Janus Van der Waals heterostructures

“…It is very important to also understand the band alignment nature of the heterostructure to ascertain the possibility of different technological applications. Besides, several studies calculated the band alignment for 2D/2D heterostructures such as h-BN/MoS 2 [54], MoSSe/GaAs [55], In 2 Se 3 /InSe [56] and MoS 2 /C 3 N [57] heterostructures. The band alignment can be used to determine the origin of charge transfer at the heterostructure and that of PtSSe/STO heterostructure was calculated using the feasible method specified for 2D/2D heterostructures [58].…”

Intrinsic Coupling between Piezoelectric and Electronic Transport Properties in Janus γ-GeSnXO (X = S, Se) Monolayers with Vertical Piezoelectricity

“…22 In addition, several Janus materials with excellent photocatalytic and electronic properties have been discovered, 23 along with heterojunction materials with adjustable electronic properties and energysaving properties. 24,25 In addition to the aforementioned energy, there is another widely distributed mechanical energy in nature, namely blue energy, which has a very broad prospect for development and utilization. 26 such as the Internet of Things, sensor networks, and subsequent piezoelectric catalytic technologies.…”

“…More importantly, some emerging research directions such as magnetic and ferroelectric manipulation of valley physics in Janus piezoelectric materials were also proposed . In addition, several Janus materials with excellent photocatalytic and electronic properties have been discovered, along with heterojunction materials with adjustable electronic properties and energy-saving properties. , In addition to the aforementioned energy, there is another widely distributed mechanical energy in nature, namely blue energy, which has a very broad prospect for development and utilization . Wang et al developed the first piezoelectric effect-based nanogenerator in 2006, paving the way for direct conversion of mechanical energy. − Subsequently, nanogenerators were developed in applications such as the Internet of Things, sensor networks, and subsequent piezoelectric catalytic technologies. − The traditional power supply method is no longer able to meet the “random, high-entropy” energy demand of ubiquitous distributed electronic devices in the Internet of Things.…”