First-Principles Study of Strain Engineering Regulation of SnSe Thermoelectric Properties.

ABSTRACT: To study the effect of strain engineering on the thermoelectric properties of SnSe, we combined first-principles calculation and Boltzmann transport theory to study the effect of -4% to 4% strain on SnSe thermoelectric properties. Compressive strain enhances the maximum power factor (PF_max) of p-type SnSe from 2.3 to 4.3 mW·m^-1·K^-2. Specifically, under a -3% compressive strain, the thermoelectric figure of merit (ZT) experiences a 50% enhancement, increasing from 0.18 to 0.27. Conversely, for n-type, tensile strain leads to a 26% rise in the PFₘₐₓ, from 53.6 to 67.6 mW·m^-1·K^-2. Notably, the 4% tensile strain increased the ZT value of n-type SnSe by 123% from 0.66 to 1.47. Importantly, tensile strain effectiv

SUBMITTER: Zhang H 

PROVIDER: S-EPMC12430063 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature