Effects of compressed strain on thermoelectric properties of Cu3SbSe4

Abstract

Recently Cu3SbSe4 have attracted enhanced an interest due to abundant potential for extensive thermoelectric applications. To get a complete prediction of its thermoelectric performance and charge transport details it is important to have fundamental data concerning band structure. In the present work we have conducted comprehensive investigations of the electrical transport properties of Cu3SbSe4 using first-principles DFT band structure calculations combined with the Boltzmann transport theory.The novel 0, 2, 4 and 6% strain Cu3SbSe4 material within the frame of DFT (density functional theory) approach have been explored. First of all the electronic structure properties of the bulk material (LAO) are discussed and then the effects of different degree of strain on the electronic and thermoelectric properties are discussed.We have carried out full relaxation procedure of the atomic structure and found that a deviation by less than 1–5% from experimental data. The band structure dispersion and densityof states (total and partial) are presented. The thermoelectric properties (like Seebeck coefficient, electrical conductivity, thermal conductivity, power factor (PF) and Figure of Merit (ZT) have been discussed) versus temperature. The highest power factor obtained was equal to about 6.5∼7.0 × 1011W/mK2sat 850 K. This result suggests that p-type doping can enhance the thermoelectric properties of 0, 2, 4 and 6% strain Cu3SbSe4 materials in the high temperature range.Our results demonstrates a reasonable agreements with the previous results and predict the great potential for enhancement of the thermoelectric performance of Cu3SbSe4.