Contrastive thermoelectric properties of strained SnSe crystals from the first-principles calculations

SnSe is a promising thermoelectric material with a record high dimensionless figure of merit ZT at high temperature ∼923 K. However, the ZT values for low-Temperature Pnma phase SnSe are just 0.1-0.9. Here, we use First-principle combine with Boltzmann transport theory methods to study the effect of tensile and compressible strain on the thermoelectric transport properties. The power factor of SnSe with −4% strain have a large boost along b and c directions of 7.7 and 3.9 μW cm−1 K−2, respectively, which are 2.5 and 2 times as large as those pristine SnSe. The charge density distributions reveal that the overlap of wave function has significant change due to the changed bond lengths and bond angles under different strain, which lead to the change of band gap and band dispersion. Our work provides a new effective strategy to enhance the thermoelectric properties of materials.