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

1. 亚稳态ST12锗同素异形体热电性能研究。(1)计算了p型和n型掺杂的ST12-Ge亚稳态ZT随温度和载流子浓度的变化；(2)详细分析了高ZT的电学性能和晶格导热系数，并与稳定的dc8 - ge - 2进行了比较，了解了高ZT的形成机理。高熵三元Ag-Ba-Si基合金热电性能研究。(1)计算了电输运和热输运性质，得到了基于蒙特卡罗模拟的团簇扩展预测的不同组成的所有可能构型的优值ZT；(2)制备了几种不同成分的样品，测量了它们的ZT，并与理论计算结果进行了比较。高热电性能的GeTe基高熵合金成分优化研究。(1)利用包含由原型结构生成的多个结构及其形成能量的数据库构建并验证了聚类扩展；(2)预测了不同组分在不同温度下可能的稳定构型。声子性质第一性原理计算与导热基准的协同研究。(1)计算了四种材料的声子性质和导热系数；(2)对比分析不同包装的结果，解释差异的原因；

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;