Effects of compressed strain on thermoelectric properties of Cu3SbSe4

Highlights: • Thermoelectricity of dopant strained (0, 2, 4 and 6%) Cu₃SbSe₄ is explored. • With increasing the strain the band gap value is enhanced. • At enhanced strain percentage, the states are moving towards the higher energy levels. • Good agreement between DFT simulations and experiment is achieved. • Cu₃SbSe₄ is promising thermoelectric material in the high temperature range. 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 × 10¹¹ $W/m{K}^{2}s$at 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.