Optimizing thermoelectric performances of low-temperature SnSe compounds by electronic structure design

Abstract: Recently SnSe compound was reported to have a peak thermoelectric figure-5 of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this work, the electronic structures of SnSe are calculated using the density functional theory, and the electro- and thermo-transport properties upon varying chemical potential (or carrier density) are evaluated by the semi-classic Boltzmann transport theory, showing that the calculated ZT values along the a10 and c-axes below 675 K are in agreement with reported values, but that along the b-axis can be as high as 2.57 by optimizing the carrier concentration to ~3.6*1019 cm-3. It is revealed that a mixed ionic-covalent bonding and heavy-light band overlapping near the valence band are the reasons for the higher thermoelectric performance