The comprehensive first-principle study of the thermoelectric performance of p- and n-type SnS

Abstract In this research, we study the comprehensive thermoelectric properties of both p- and n-type SnS by using density functional theory in combination with semi-classical Boltzmann transport theory. As a result, the ZTmax of p-type SnS along the a axis is 0.63 at 300 K, which make the economical and environmentally friendly single crystal of p-type SnS along the a axis can be used as a room temperature thermoelectric material through multi-level cascading. In addition, both p- and n-type SnS show thermoelectric anisotropy where the largest ZT is as high as 3.13 with a carrier concentration of 3 × 1019  cm−3 along the a axis for n-type SnS at 750 K, and that of p-type reaches 2.21 with a carrier concentration of 1.2 × 1020 cm−3 at 750 K. Compared with experimental reports, it shows there is still huge potential to further improve the ZT of both p- and n-type SnS. This can be achieved by carefully manipulating the carrier concentration through elemental doping. It paves a way for the p–n junction thermoelectric devices that made by SnS to be used practically for the low heat sink and the power supply for low-power passive devices such as the temperature controllers in microelectronics and micro power supply of pacemaker.