Enhanced thermoelectric properties of monolayer Sb2Te3 by Se-doping

Abstract

The electronic structure and the thermoelectric properties of monolayer Sb2Te3-xSex are studied by the first principles and the semi-classical Boltzmann theory. The Seebeck coefficient of p-type is higher than that of n-type because the density of states of the valence band is generally higher than that of the conduction band. The slight variation of the band-gap with the Se-doping of the layers has a large influence on the conduction. The effect of temperature on the monolayer Sb2Te3-xSex varies with x. The thermoelectric performance of the monolayer Sb2Te3-xSex is the best when x = 1/12 and x = 1/36. In contrast, the thermoelectric value of Sb2Te3-xSex is not superior at x = 1/6 and 1/48. It is found that the SOC do not influence importantly on the thermoelectric performance.