The lattice and electronic thermal conductivity of doped SnSe: a first-principles study

Abstract

Recently, it has been found that crystalline tin selenide (SnSe) holds great potential as a thermoelectric material due to its ultralow thermal conductivity and moderate electronic transport performance. As thermoelectric application usually requires doped material, charge carriers can play a role in the thermal transport in doped SnSe, but such an effect has not been clearly elucidated in previous theoretical and experimental studies. Here we performed a fully first-principles study on the effects of electrons to the thermal transport in doped SnSe. The electron-phonon coupling (EPC) effects on both phonons and charge carriers were considered using the mode specific calculation in our work. It is found that for phonons, EPC are weak compared to the intrinsic phonon-phonon scattering even at high carrier concentrations and thus have negligible effects on the lattice thermal conductivity. The electronic thermal conductivity is not negligible when the carrier concentration is higher than $10^{19} cm^{-3}$ and the values can be as high as 1.55, 1.45 and 1.77 $Wm^{-1}K^{-1}$ on a, b and c axes, respectively, for $10^{20} cm^{-3}$ electron concentration at 300K. The Lorenz number of SnSe is also calculated and it is dependent on crystal orientations, carrier concentrations, and carrier types. The simple estimation of electronic thermal conductivity using Wiedemann-Franz law can cause large uncertainties for doped SnSe.