Abstract Here, the thermal and electrical properties of Al doped ZnO were synergistically improved by using high temperature and high pressure (HPHT) technology. HPHT treatment to modulate its crystal structure and microstructure. We simulated this process using first-principles calculations and finite element analysis. Increasing the synthesis pressure improved the electrical and thermal properties. As the synthesis pressure increased, the band gap decreased, and the electrical properties were improved. HPHT also changed the microstructure, and full-spectrum phonon scattering provided the sample with a relatively low thermal conductivity. The sample synthesized at 4.5 GPa achieved a dimensionless figure of merit (zT) of 0.165 at 973 K. Compared to related literature, the synthesized Al doped ZnO showed better thermoelectric properties than previous achievements at the same temperature, showing that HPHT provides a promising method for improving its thermoelectric performance.

中文翻译：

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高压高温处理对Zn0.98Al0.02O热电性能的协同优化

摘要 在此，利用高温高压 (HPHT) 技术协同提高了掺铝 ZnO 的热学和电学性能。HPHT 处理以调节其晶体结构和微观结构。我们使用第一性原理计算和有限元分析模拟了这个过程。增加合成压力改善了电学和热学性质。随着合成压力的增加，带隙减小，电学性能提高。HPHT 还改变了微观结构，全谱声子散射为样品提供了相对较低的热导率。在 4.5 GPa 下合成的样品在 973 K 下实现了 0.165 的无量纲品质因数 (zT)。与相关文献相比，