Thermoelectric Properties of Mg<sub>3</sub>(Bi,Sb)<sub>2</sub> under Finite Temperatures and Pressures: A First-Principles Study

doi:10.3390/nano14010084

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	Thermoelectric Properties of Mg₃(Bi,Sb)₂ under Finite Temperatures and Pressures: A First-Principles Study
	Peng Q(彭庆); Ma, Xinjie; Yang, Xiaoyu; Yuan XZ(袁晓泽); Chen, XiaoJia
刊名	NANOMATERIALS
	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
资助项目	Shenzhen Science and Technology Program
WOS关键词	LATTICE THERMAL-CONDUCTIVITY ; POWER FACTOR ; WASTE HEAT ; PERFORMANCE ; TRANSPORT ; TRANSITION ; PBSE ; SB
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
内容类型	期刊论文
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.