First-principles study of electronic, optical and thermal transport properties of group III–VI monolayer MX (M = Ga, In; X = S, Se)

Abstract

Two-dimensional (2D) GaS, GaSe, and InSe were reported to be semiconductors and have been recently fabricated with potential applications in photoelectrics, where in-depth understanding from electronic structure is necessary. In addition, the thermal transport properties play a key role as to the thermal stability and the efficient heat dissipation for device operation, which are also necessary to be addressed. In this paper, we present a systematic first-principles study on the electronic, optical, and thermal transport properties for the representative group III–VI monolayer GaS, GaSe, and InSe. Our results indicate that monolayer GaS, GaSe, and InSe are semiconductors with an indirect bandgap. The predominant influence of interband transitions due to the large bandgap causes monolayer GaSe to possess the highest absorptivity along both “in-plane” and “out-of-plane” directions compared to the other two systems. Moreover, the lattice thermal conductivities (κL) of these materials are found to be inversely proportional to their average atomic mass, but the decrease in thermal conductivity from GaS to GaSe is negligible in comparison to that of GaSe to InSe with a nearly equivalent mass difference. It is found that the underlying mechanism lies in the larger phonon relaxation time of GaSe caused by weaker anharmonicity. Our study provides a comprehensive understanding of the inherent physical properties of monolayer GaS, GaSe, and InSe, which would benefit their future applications in photoelectrics.