Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study
文献类型：期刊论文
| 作者 | Peng Q(彭庆); Ma, Xinjie; Yang, Xiaoyu; Yuan XZ(袁晓泽); Chen, XiaoJia |
| 刊名 | NANOMATERIALS
 |
| 出版日期 | 2024 |
| 卷号 | 14期号:1页码:17 |
| 关键词 | thermoelectric materials PBE-D3 vdW-DFq first-principles calculation Mg3Bi2-vSbv MatCloud |
| DOI | 10.3390/nano14010084 |
| 通讯作者 | Yang, Xiaoyu(kxy@cnic.cn) ; Chen, Xiao-Jia(xjchen@hit.edu.cn) |
| 英文摘要 | Mg3Bi2-vSbv (0 <= v <= 2) is a class of promising thermoelectric materials that have a high thermoelectric performance around room temperatures, whereas their thermoelectric properties under pressures and temperatures are still illusive. In this study, we examined the influence of pressure, temperature, and carrier concentration on the thermoelectric properties of Mg3Bi2-vSbv using first-principle calculations accompanied with Boltzmann transport equations method. There is a decrease in the lattice thermal conductivity of Mg3Sb2 (i.e., v = 2) with increasing pressure. For a general Mg3Bi2-vSbv system, power factors are more effectively improved by n-type doping where electrons are the primary carriers over holes in n-type doping, and can be further enhanced by applied pressure. The figure of merit (zT) exhibits a positive correlation with temperature. A high zT value of 1.53 can be achieved by synergistically tuning the temperature, pressure, and carrier concentration in Mg3Sb2. This study offers valuable insights into the tailoring and optimization of the thermoelectric properties of Mg3Bi2-vSbv. |
| 分类号 | 二类/Q1 |
| WOS关键词 | LATTICE THERMAL-CONDUCTIVITY ; POWER FACTOR ; WASTE HEAT ; PERFORMANCE ; TRANSPORT ; TRANSITION ; PBSE ; SB |
| 资助项目 | Shenzhen Science and Technology Program |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001141545200001 |
| 资助机构 | Shenzhen Science and Technology Program |
| 其他责任者 | Yang, Xiaoyu ; Chen, Xiao-Jia |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/94094]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Peng Q,Ma, Xinjie,Yang, Xiaoyu,et al. Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study[J]. NANOMATERIALS,2024,14(1):17. |
| APA | 彭庆,Ma, Xinjie,Yang, Xiaoyu,袁晓泽,&Chen, XiaoJia.(2024).Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study.NANOMATERIALS,14(1),17. |
| MLA | 彭庆,et al."Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study".NANOMATERIALS 14.1(2024):17. |
入库方式： OAI收割
来源：力学研究所
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