The research on thermal conductivities of one-dimensional van der Waals heterostructures

1.亚稳ST 12锗同素异形体热电性能的研究。(1)计算了p型和n型掺杂下，ST 12-Ge的ZT随温度和载流子浓度的变化;（2）详细分析了ST 12-Ge的电学性质和晶格热导率，并与稳定的DC 8-Ge进行了比较.高熵三元Ag-Ba-Si基合金热电性能的研究(1)计算了不同组分的电输运和热输运性质，得到了基于团簇展开的Monte Carlo模拟预测的不同组分的所有可能构型的优值ZT;（2）制备了几种不同组分的样品，测量了它们的ZT，并与理论计算结果进行了比较.高热电性能GeTe基高熵合金的成分优化研究。(1)利用由原型结构生成的多个结构及其形成能数据库，构建并验证了团簇展开式;（2）预测了不同组成在不同温度下可能的稳定构型.声子性质的第一性原理计算与热导率基准的合作研究。(1)计算了四种材料的声子性质和热导率：（2）对不同封装的结果进行了比较分析，解释了产生差异的原因;

1. The research on thermoelectric performance of metastable ST12 germanium allotrope. (1) The ZT of metastable ST12-Ge was calculated with respect to temperature and carrier concentration for both p- and n-type doping; (2) The electrical properties and lattice thermal conductivity were analyzed in detail to understand the mechanism of the high ZT in comparison with those of stable DC8-Ge.2. The research on thermoelectric performance of high-entropy ternary Ag-Ba-Si based alloy. (1) The electrical and thermal transport properties were calculated to obtain the figure of merit ZT for all possible configurations of different compositions predicted by cluster expansion incorporated Monte Carlo simulations; (2) The samples of several different compositions were prepared and their ZT was measured to make a comparison with theoretical calculation results.3. The research on compositional optimization of GeTe based high-entropy alloy for high thermoelectric performance. (1) The cluster expansion was constructed and validated by using the database containing many structures generated from the prototype structure and their formation energies; (2) Possible stable configurations of different compositions at different temperatures were predicted.4. The collaborative research on first-principles calculation of phonon properties and thermal conductivity benchmark. (1) Phonon properties and thermal conductivities of four materials were calculated; (2) The results from different packages were comparatively analyzed to explain the reasons for differences;