High Thermoelectric Performance of CaMg2Bi2 Enabled by Dynamic Doping and Orbital Alignment

doi:10.1002/adfm.202200407

	High Thermoelectric Performance of CaMg2Bi2 Enabled by Dynamic Doping and Orbital Alignment
	Guo, Muchun 1; Zhai, Wenya 2; Li, Jingyu 2; Zhu, Jianbo 1; Guo, Fengkai 1; Liu, Zihang 1; Liu, Ming 1; Zhu, Yuke 1; Dong, Xingyan 1; Zhang, Yongsheng 2
刊名	ADVANCED FUNCTIONAL MATERIALS
	2022-03-01
关键词	dynamic doping optimal carrier concentration orbital alignment thermoelectric CaMg Bi-2 (2)
ISSN号	1616-301X
DOI	10.1002/adfm.202200407
通讯作者	Guo, Fengkai(fkguo@hit.edu.cn) ; Cai, Wei(weicai@hit.edu.cn) ; Sui, Jiehe(suijiehe@hit.edu.cn)
英文摘要	Substantial progress in improving the thermoelectric performance of CaMg2Bi2-based materials has been made, yet existing reports barely discuss the effect of intrinsic Bi impurity on the transport properties. In this study, the first-principles calculation shows that the Bi-rich environment associated with Bi impurities facilitates the reduction of cation vacancy formation energy and then increases the carrier concentration. In addition, in the samples containing Bi impurity, a dynamic doping behavior caused by the redissolving of Bi second phase into the matrix with increasing temperature is identified experimentally, which force the carrier concentration to approach the optimal carrier concentration n(H,opt), leading to a more than a 5 times enhancement of the figure-of-merit (ZT) compared to the single-phase CaMg2Bi1.94. Moreover, by doping Ba and Yb on the Ca Site, orbital alignment is realized and phonon scattering is also enhanced. The synergistical optimization of electrical and thermal transportation brings a peak ZT of 1.24 at 873 K and a record ZT(ave) of 0.86 (300-873 K) in (Ca0.5Yb0.25Ba0.25)(0.995)Na0.005Mg2Bi1.98 sample.
资助项目	National Natural Science Foundation of China[52130106] ; National Natural Science Foundation of China[52101247] ; National Natural Science Foundation of China[51871082] ; Natural Science Foundation of Heilongjiang Provence of China[2020E003] ; Heilongjiang Touyan Innovation Team Program ; Fundamental Research Funds for the Central Universities[FRFCU5710053021] ; Fundamental Research Funds for the Central Universities[HIT.OCEF.2021014]
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000762557100001
资助机构	National Natural Science Foundation of China ; Natural Science Foundation of Heilongjiang Provence of China ; Heilongjiang Touyan Innovation Team Program ; Fundamental Research Funds for the Central Universities
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/127802]
专题	中国科学院合肥物质科学研究院
通讯作者	Guo, Fengkai; Cai, Wei; Sui, Jiehe
作者单位	1.Harbin Inst Technol, State Key Lab Adv Welding & Joining, Harbin 150001, Peoples R China 2.Chinese Acad Sci, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 3.Harbin Inst Technol, Inst Mat Genome & Big Data, Sch Mat Sci & Engn, Shenzhen 518055, Peoples R China
推荐引用方式 GB/T 7714	Guo, Muchun,Zhai, Wenya,Li, Jingyu,et al. High Thermoelectric Performance of CaMg2Bi2 Enabled by Dynamic Doping and Orbital Alignment[J]. ADVANCED FUNCTIONAL MATERIALS,2022.
APA	Guo, Muchun.,Zhai, Wenya.,Li, Jingyu.,Zhu, Jianbo.,Guo, Fengkai.,...&Sui, Jiehe.(2022).High Thermoelectric Performance of CaMg2Bi2 Enabled by Dynamic Doping and Orbital Alignment.ADVANCED FUNCTIONAL MATERIALS.
MLA	Guo, Muchun,et al."High Thermoelectric Performance of CaMg2Bi2 Enabled by Dynamic Doping and Orbital Alignment".ADVANCED FUNCTIONAL MATERIALS (2022).