Novel Janus GaInX(3) (X = S, Se, Te) single-layers: first-principles prediction on structural, electronic, and transport properties

In this paper, the structural, electronic, and transport properties of Janus GaInX(3) (X = S, Se, Te) single-layers are investigated by a first-principles calculations. All three structures of GaInX(3) 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 GaInX(3) 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 GaInX(3) is found, leading to work functions on the two sides being different. The Janus GaInX(3) exhibit high directional isotropic transport characteristics. Particularly, GaInX(3) single-layers have high electron mobility, which could make them potential materials for applications in electronic nanodevices.