Advancing thermoelectric potential: strontium telluride under compression strain analyzed with HSE hybrid functional and Wannier interpolation

Abstract

Abstract In the present era, the energy sector is undergoing an intense transformation, which encourages numerous research efforts aimed at reducing and reusing energy waste. One of the main areas of focus is thermoelectric energy, where telluride compounds have attracted researchers due to their remarkable ability to convert thermal energy into electrical energy. We focused this study on finding out how well strontium telluride (SrTe) can be used to generate thermoelectric power by testing it under up to 10% compression strain. We have used advanced computational approaches to increase the accuracy of our results, specifically the HSE hybrid functional with the Wannier interpolation method. This method is primarily employed to analyze electronic properties; however, our research extends its utility to investigate thermoelectric characteristics. Our findings provide accurate predictions for both electronic and thermoelectric properties. The above method has successfully achieved a significant improvement of 58% in the electronic band gap value, resulting in a value of 2.83 eV, which closely matches the experimental results. Furthermore, the Figure of Merit 0.95 is obtained, which is close to the ideal range. Both the band gap value and the thermoelectric figure of merit decrease when the compression strain is increased. These findings emphasize the importance of using SrTe under specific conditions. The findings of this work provide motivation for future researchers to investigate the environmental changes in the thermoelectric potential of SrTe.

Keywords

• Strontium telluride
• Compression strain
• Thermoelectric properties
• Wannier interpolation
• Hybrid functional