First-principles study of thermoelectric transport properties of monolayer gallium chalcogenides

Abstract

Through first-principles calculations, we study the thermoelectric transport properties of monolayer gallium chalcogenides GaX with X being S, Se or Te. We show that, the Mexican-hat-shaped dispersion near the valence band maximum, absent in the bulk, effectively enhances their thermoelectric performance. We analyze these results using a simple model Hamiltonian, and show that it can be understood as an effective one-dimensional band structure emerging from these two-dimensional materials. These results support recent proposals of using low-dimensional electronic band in high-dimensional materials in the search of new high-performance thermoelectric materials. Moreover, for n-doping, we find that strain engineering could be an efficient way of tuning the position of conduction band minimum and the corresponding thermoelectric performance.