Improved Solubility in Metavalently Bonded Solid Leads to Band Alignment, Ultralow Thermal Conductivity, and High Thermoelectric Performance in SnTe

doi:10.1002/adfm.202209980

	Improved Solubility in Metavalently Bonded Solid Leads to Band Alignment, Ultralow Thermal Conductivity, and High Thermoelectric Performance in SnTe
	Liu, Yuqi 2; Zhang, Xuemei 3; Nan, Pengfei 4,5; Zou, Bo 2; Zhang, Qingtang 2; Hou, Yunxiang 2; Li, Shuang 2; Gong, Yaru 2; Liu, Qingfeng 6; Ge, Binghui 4,5
刊名	ADVANCED FUNCTIONAL MATERIALS
	2022-09-25
关键词	band alignments materials designs metavalent bonding solubility limits thermoelectric
ISSN号	1616-301X
DOI	10.1002/adfm.202209980
通讯作者	Yu, Yuan(yu@physik.rwth-aachen.de) ; Zhang, Yongsheng(yshzhang@theory.issp.ac.cn) ; Wuttig, Matthias(wuttig@physik.rwth-aachen.de) ; Tang, Guodong(tangguodong@njust.edu.cn)
英文摘要	SnTe is an emerging Pb-free thermoelectric compound that has drawn significant attention for clean energy conversion. Chemical doping is routinely used to tailor its charge carrier concentration and electronic band structures. However, the efficacy of dopants is often limited by their small solubility. For example, only 0.5% Ag can be incorporated into the SnTe matrix. Yet, significantly more Ag (>7%) can be dissolved if SnTe is alloyed with AgSbTe2. This large enhancement of solubility can be understood from a chemical bonding perspective. Both SnTe and AgSbTe2 employ metavalent bonding as identified by an unusual bond-rupture in atom probe tomography. Density functional theory calculations show that upon Ag doping the energy offset of the upmost two valence bands decreases significantly. This induces band alignment in SnTe, which results in an enhanced power factor over a broad temperature range. Moreover, the increased concentration of point defects and associated lattice strain lead to strong phonon scattering and softening, contributing to an extremely low kappa(L) of 0.30 Wm(-1)K(-1). These synergistic effects contribute to a peak ZT of 1.8 at 873 K and a record-high average ZT of approximate to 1.0 between 400 and 873 K in Sn0.87Mn0.08Sb0.08Te-5%AgSbTe2 alloy.
资助项目	National Natural Science Foundation of China[52071182] ; National Natural Science Foundation of China[11774347] ; Qinglan Project of the Young and Middle-aged Academic Leader of Jiangsu Province ; Fundamental Research Funds for the Central Universities[30921011107] ; University Synergy Innovation Program of Anhui Province[GXXT-2020-003] ; DFG[SFB 917] ; Excellence Strategy of the Federal Government and the Lander within the ERS RWTH Start-Up grant[StUpPD_392-21] ; Projekt DEAL
WOS关键词	P-TYPE SNTE ; POWER-FACTOR ; ALLOYS ; ENHANCEMENT ; DEGENERACY ; DEFECTS ; FIGURE ; MERIT ; PBTE ; MG
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:000860248800001
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 ; University Synergy Innovation Program of Anhui Province ; DFG ; Excellence Strategy of the Federal Government and the Lander within the ERS RWTH Start-Up grant ; Projekt DEAL
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/129095]
专题	中国科学院合肥物质科学研究院
通讯作者	Yu, Yuan; Zhang, Yongsheng; Wuttig, Matthias; Tang, Guodong
作者单位	1.Qufu Normal Univ, Adv Res Inst Multidisciplinary Sci, Qufu 273165, Shandong, Peoples R China 2.Nanjing Univ Sci & Technol, Sch Mat Sci & Engn, MIIT Key Lab Adv Met & Intermet Mat Technol, Nanjing 210094, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 4.Anhui Univ, Inst Phys Sci, Minist Educ, Key Lab Struct & Funct Regulat Hybrid Mat, Hefei 230601, Peoples R China 5.Anhui Univ, Inst Informat Technol, Minist Educ, Key Lab Struct & Funct Regulat Hybrid Mat, Hefei 230601, Peoples R China 6.Nanjing Tech Univ, Coll Chem Engn, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China 7.Rhein Westfal TH Aachen, Inst Phys IA, D-52056 Aachen, Germany 8.Forschungszentrum Julich, Peter Grunberg Inst, JARA Inst Energy Efficient Informat Technol PG1 1, D-52428 Julich, Germany
推荐引用方式 GB/T 7714	Liu, Yuqi,Zhang, Xuemei,Nan, Pengfei,et al. Improved Solubility in Metavalently Bonded Solid Leads to Band Alignment, Ultralow Thermal Conductivity, and High Thermoelectric Performance in SnTe[J]. ADVANCED FUNCTIONAL MATERIALS,2022.
APA	Liu, Yuqi.,Zhang, Xuemei.,Nan, Pengfei.,Zou, Bo.,Zhang, Qingtang.,...&Tang, Guodong.(2022).Improved Solubility in Metavalently Bonded Solid Leads to Band Alignment, Ultralow Thermal Conductivity, and High Thermoelectric Performance in SnTe.ADVANCED FUNCTIONAL MATERIALS.
MLA	Liu, Yuqi,et al."Improved Solubility in Metavalently Bonded Solid Leads to Band Alignment, Ultralow Thermal Conductivity, and High Thermoelectric Performance in SnTe".ADVANCED FUNCTIONAL MATERIALS (2022).