The excellent TE performance of photoelectric material CdSe along with a study of Zn(Cd)Se and Zn(Cd)Te based on first-principles.

Zn(Cd)Se and Zn(Cd)Te are well known for their excellent photoelectric performance, however, their thermoelectric (TE) properties are usually ignored. By taking advantage of first-principles calculations, the Boltzmann transport equation and semiclassical analysis, we executed a series of thermal and electronic transport investigations on these materials. Our results show that CdSe has the lowest anisotropic thermal conductivity, , of the four materials, at 4.70 W m K ( axis) and 3.85 W m K ( axis) at a temperature of 300 K. Inspired by the very low lattice conductivity, other thermoelectric parameters were calculated in the following research. At a temperature of 1200 K we obtained a pretty large power factor, , of 4.39 × 10 W m K, and based it on the fact that the corresponding figure of merit can reach 1.8 and 1.6 along the axis and axis, respectively. We revealed the neglected thermoelectric potential of CdSe by means of systematic studies and demonstrated that it is a promising material with both excellent photoelectric performance and thermoelectric performance.