The effects of alkaline-earth-metal-element doping on the thermoelectric properties of beta-Zn4Sb3 star

doi:10.1051/epjap/2022210237

HFCAS OpenIR

	The effects of alkaline-earth-metal-element doping on the thermoelectric properties of beta-Zn4Sb3 star
	Liu, Mian 1,2; Liu, Changsong3 ; Qi, Xiaoying3
	2022-04-04
发表期刊	EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS
ISSN	1286-0042
通讯作者	Liu, Mian(liumianytu@163.com)
摘要	The effects of alkaline-earth metal elements Ca, Sr, and Ba on the electronic structure and thermoelectric properties of beta-Zn4Sb3 were investigated by performing self-consistent ab initio electronic structure calculations within density functional theory and solving the Boltzmann transport equations within the relaxation time approximation. The results demonstrate that these alkaline-earth metal elements with s orbitals could introduce giant sharp resonant peaks in the electronic density of states (DOS) near the host valence band maximum in energy. And these deliberately engineered DOS peaks result in a sharp increase of the room-temperature Seebeck coefficient of beta-Zn4Sb3 by a factor of nearly 8/9/19, respectively. Additionally, with the simultaneous increase of conductivity and decline of carrier thermal conductivity upon Ca/Sr/Ba doping, potentially, at least, 10/4/2-fold increase in optimizing power factor, and 14/12/8-fold increase in thermoelectric figure of merit of beta-Zn4Sb3 at room temperature are achieved. And their corresponding optimal Fermi levels are all located near the host valence band maximum.
DOI	10.1051/epjap/2022210237
关键词[WOS]	PHONON-GLASS ; THERMAL-CONDUCTIVITY ; PHASE-TRANSITION ; ZN4SB3 ; ZINC ; ANTIMONIDES ; ALLOYS
收录类别	SCI
语种	英语
资助项目	Center for Computational Science, Hefei Institutes of Physical Sciences, Program for Innovative Research Team (in Science and Technology) in University of Yunnan Province[52062044] ; Center for Computational Science, Hefei Institutes of Physical Sciences, Program for Innovative Research Team (in Science and Technology) in University of Yunnan Province[11674322] ; Center for Computational Science, Hefei Institutes of Physical Sciences, Program for Innovative Research Team (in Science and Technology) in University of Yunnan Province[51972307] ; Center for Computational Science, Hefei Institutes of Physical Sciences, Program for Innovative Research Team (in Science and Technology) in University of Yunnan Province[1217040291] ; National Natural Science Foundation of China[52062044] ; National Natural Science Foundation of China[11674322] ; National Natural Science Foundation of China[51972307] ; National Natural Science Foundation of China[1217040291]
项目资助者	Center for Computational Science, Hefei Institutes of Physical Sciences, Program for Innovative Research Team (in Science and Technology) in University of Yunnan Province ; National Natural Science Foundation of China
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:000777769400001
出版者	EDP SCIENCES S A
引用统计
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/128656
专题	中国科学院合肥物质科学研究院
通讯作者	Liu, Mian
作者单位	1.Qujing Normal Univ, Coll Phys & Elect Engn, Ctr Magnet Mat & Devices, Qujing 655011, Peoples R China 2.Qujing Normal Univ, Key Lab Adv Funct & Low Dimens Mat Yunnan Higher, Qujing 655011, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Liu, Mian,Liu, Changsong,Qi, Xiaoying. The effects of alkaline-earth-metal-element doping on the thermoelectric properties of beta-Zn4Sb3 star[J]. EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS,2022,97.
APA	Liu, Mian,Liu, Changsong,&Qi, Xiaoying.(2022).The effects of alkaline-earth-metal-element doping on the thermoelectric properties of beta-Zn4Sb3 star.EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS,97.
MLA	Liu, Mian,et al."The effects of alkaline-earth-metal-element doping on the thermoelectric properties of beta-Zn4Sb3 star".EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS 97(2022).