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Recently SnSe compound was reported to have a peak thermoelectric figure-5of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 Kare relatively low. In this work, the electronic structures of SnSe arecalculated using the density functional theory, and the electro- andthermo-transport properties upon varying chemical potential (or carrierdensity) are evaluated by the semi-classic Boltzmann transport theory, showingthat the calculated ZT values along the a10 and c-axes below 675 K are inagreement with reported values, but that along the b-axis can be as high as2.57 by optimizing the carrier concentration to ~3.6*1019 cm-3. It is revealedthat a mixed ionic-covalent bonding and heavy-light band overlapping near thevalence band are the reasons for the higher thermoelectric performance

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