Patel Hiren S, Dabhi Vishnu A, Vora Aditya M
Department of Physics, University School of Sciences, Gujarat University, Navrangpura, Ahmedabad, Gujarat, 380 009, India.
Sci Rep. 2024 Sep 5;14(1):20700. doi: 10.1038/s41598-024-55519-2.
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.
在当今时代，能源领域正在经历一场激烈的变革，这促使众多研究致力于减少和再利用能源浪费。主要关注领域之一是热电能源，碲化物化合物因其将热能转化为电能的卓越能力而吸引了研究人员。我们将这项研究重点放在通过在高达10%的压缩应变下对碲化锶（SrTe）进行测试，来探究其用于产生热电功率的性能。我们使用了先进的计算方法来提高结果的准确性，特别是采用了带有万尼尔插值方法的HSE杂化泛函。该方法主要用于分析电子性质；然而，我们的研究将其应用扩展到了研究热电特性。我们的研究结果为电子和热电性质提供了准确的预测。上述方法成功地使电子带隙值显著提高了58%，得到的值为2.83电子伏特，这与实验结果非常匹配。此外，获得了优值0.95，接近理想范围。当压缩应变增加时，带隙值和热电优值都会降低。这些发现强调了在特定条件下使用SrTe的重要性。这项工作的发现为未来研究人员探究SrTe热电势的环境变化提供了动力。
