Novel Janus GaInX3 (X = S, Se, Te) single-layers: first-principles prediction on structural, electronic, and transport properties

Abstract

In this paper, the structural, electronic, and transport properties of Janus GaInX₃ (X = S, Se, Te) single-layers are investigated by a first-principles calculations. All three structures of GaInX₃ are examined to be stable based on the analysis of their phonon dispersions, cohesive energy, and Born's criteria for mechanical stability. At the ground state, The Janus GaInX₃ is a semiconductor in which its bandgap decreases as the chalcogen element X moves from S to Te. Due to the vertical asymmetric structure, a difference in the vacuum level between the two surfaces of GaInX₃ is found, leading to work functions on the two sides being different. The Janus GaInX₃ exhibit high directional isotropic transport characteristics. Particularly, GaInX₃ single-layers have high electron mobility, which could make them potential materials for applications in electronic nanodevices.