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

一维范德华异质结构的热导率研究

• 批准号: 22KJ0648
• 负责人: MENG HAN
• 金额: $ 1.41万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for JSPS Fellows
• 财政年份: 2023
• 资助国家: 日本
• 起止时间: 2023-03-08 至 2024-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22KJ0648/
• 关键词: Figure-of-merit ZT; Thermoelectric material; Metastable germanium; High-entropy alloy; Ternary alloy; Thermal transport; Electrical transport; Nanostructure; Thermoelectrics; Benchmarking; First principle; Cluster expansion; Monte Carlo simula

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;

1.亚稳态ST12锗异形体的热电性能研究(1)计算了p型和n型掺杂下亚稳态ST12-Ge的ZT与温度和载流子浓度的关系；(2)详细分析了ST12-Ge的电学性质和晶格热导率，并与稳定的DC8-Ge进行了比较。高熵三元Ag-Ba-Si基合金热电性能的研究。(1)计算了样品的电学和热学输运性质，通过结合蒙特卡罗模拟预测了不同组元的各种可能构型的优值系数ZT；(2)制备了几种不同组元的样品，测量了它们的ZT，并与理论计算结果进行了比较。具有高热电性能的GeTe基高熵合金成分优化研究。(1)利用包含原型结构及其形成能的多个结构的数据库构建并验证了团簇展开；(2)预测了不同组成在不同温度下可能的稳定构型。声子性质和导热基准的第一性原理计算的合作研究。(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；

项目成果

Enhanced Thermoelectric Performance of Metastable Germanium

亚稳态锗的增强热电性能

• 发表时间: 2022
• 作者: Han Meng;Cheng Shao;Yushifumi Ikoma;Masamichi Kohno;Junichiro Shiomi
• 通讯作者: Junichiro Shiomi