LAUSR

Phonon, electronic and thermoelectric transport properties of two-dimensional (2D) GaTe with hexagonal structure and monoclinic structure are investigated by using first-principles calculations. Stability of these structures are confirmed by phonon dispersion calculations. The hexagonal structure shows better thermoelectric properties because of its lower thermal conductivity, higher electrical conductivities and Seebeck coefficients. The maximum value of the figure of merit (ZT) for GaTe reaches 0.85 for hexagonal structure when T = 1100 K. This indicates that 2D GaTe will be useful in the field of thermoelectric applications.