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We theoretically investigate how each orbital and valley play a role for highthermoelectric performance of SnSe. In the hole-doped regime, two kinds ofvalence band valleys contribute to its transport properties: one is the valleynear the U-Z line, mainly consisting of the Se-$p_z$ orbitals, and the other isthe one along the $\Gamma$-Y line, mainly consisting of the Se-$p_y$ orbitals.Whereas the former valley plays a major role in determining the transportproperties at room temperature, the latter one also offers comparablecontribution and so the band structure exhibits multi-valley character byincreasing the temperature. In the electron-doped regime, the conduction bandvalley around the $\Gamma$ point solely contributes to the thermoelectricperformance, where the quasi-one-dimensional electronic structure along the$a$-axis is crucial. This study provides an important knowledge for thethermoelectric properties of SnSe, and will be useful for future search ofhigh-performance thermoelectric materials.

Temperature- and doping-dependent roles of valleys in thermoelectric performance of SnSe: a first-principles study