Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe

doi:10.1002/smll.202206058

	Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe
	Xiong, Wenjie 1; Wang, Zhichao 6; Zhang, Xuemei 5; Wang, Chong 1; Yin, Liangcao 4; Gong, Yaru ; Zhang, Qingtang 1; Li, Shuang 1; Liu, Qingfeng 4; Wang, Peng 3,6
刊名	SMALL
	2022-11-21
关键词	band convergence Chalcogenide Lattice Distortions Thermoelectric materials
ISSN号	1613-6810
DOI	10.1002/smll.202206058
通讯作者	Wang, Peng(wangpeng@nju.edu.cn) ; Zhang, Yongsheng(yshzhang@qfnu.edu.cn) ; Tang, Guodong(tangguodong@njust.edu.cn)
英文摘要	Here, a new route is proposed for the minimization of lattice thermal conductivity in MnTe through considerable increasing phonon scattering by introducing dense lattice distortions. Dense lattice distortions can be induced by Cu and Ag dopants possessing large differences in atom radius with host elements, which causes strong phonon scattering and results in extremely low lattice thermal conductivity. Density functional theory (DFT) calculations reveal that Cu and Ag codoping enables multiple valence band convergence and produces a high density of state values in the electronic structure of MnTe, contributing to the large Seebeck coefficient. Cu and Ag codoping not only optimizes the Seebeck coefficient but also substantially increases the carrier concentration and electrical conductivity, resulting in the significant enhancement of power factor. The maximum power factor reaches 11.36 mu W cm(-1)K(-2) in Mn0.98Cu0.04Ag0.04Te. Consequently, an outstanding ZT of 1.3 is achieved for Mn0.98Cu0.04Ag0.04Te by these synergistic effects. This study provides guidelines for developing high-performance thermoelectric materials through the rational design of effective dopants.
资助项目	National Natural Science Foundation of China ; Qinglan Project of the Young and Middle-aged Academic Leader of Jiangsu Province ; Fundamental Research Funds for the Central Universities ; [52071182] ; [11874199] ; [30921011107]
WOS关键词	THERMAL-CONDUCTIVITY ; POLYCRYSTALLINE SNSE ; TRANSPORT ; EFFICIENCY ; FIGURE ; MERIT ; PBTE
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:000888312100001
资助机构	National Natural Science Foundation of China ; Qinglan Project of the Young and Middle-aged Academic Leader of Jiangsu Province ; Fundamental Research Funds for the Central Universities
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/130373]
专题	中国科学院合肥物质科学研究院
通讯作者	Wang, Peng; Zhang, Yongsheng; Tang, Guodong
作者单位	1.Nanjing Univ Sci & Technol, Sch Mat Sci & Engn, MIIT Key Lab Adv Met & Intermet Mat Technol, Nanjing 210094, Peoples R China 2.Qufu Normal Univ, Adv Res Inst Multidisciplinary Sci, Qufu 273165, Shandong, Peoples R China 3.Univ Warwick, Dept Phys, Coventry CV4, Warwickshire, England 4.Nanjing Tech Univ, Coll Chem Engn, State Key Lab Mat Oriented Chem Engn, Nanjing 211816, Peoples R China 5.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 6.Nanjing Univ, Coll Engn & Appl Sci & Collaborat, Innovat Ctr Adv Microstruct, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
推荐引用方式 GB/T 7714	Xiong, Wenjie,Wang, Zhichao,Zhang, Xuemei,et al. Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe[J]. SMALL,2022.
APA	Xiong, Wenjie.,Wang, Zhichao.,Zhang, Xuemei.,Wang, Chong.,Yin, Liangcao.,...&Tang, Guodong.(2022).Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe.SMALL.
MLA	Xiong, Wenjie,et al."Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe".SMALL (2022).