Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance

doi:10.1021/acs.chemmater.1c03198

	Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance
	Zhang, Xuemei 2,3; Wang, Zhongyi 2,3; Zou, Bo 4; Brod, Madison K.6; Zhu, Jianbo 1; Jia, Tiantian 5; Tang, Guodong 4; Snyder, G. Jeffrey 6; Zhang, Yongsheng 2,3
刊名	CHEMISTRY OF MATERIALS
	2021-12-06
ISSN号	0897-4756
DOI	10.1021/acs.chemmater.1c03198
通讯作者	Tang, Guodong(tangguodong@njust.edu.cn) ; Snyder, G. Jeffrey(jeff.snyder@northwestern.edu) ; Zhang, Yongsheng(yshzhang@theory.issp.ac.cn)
英文摘要	SnTe is an attractive candidate for applications as a p-type thermoelectric semiconductor. The pristine SnTe compound exhibits poor thermoelectric performance at high temperatures because of its high hole concentration, small band gap, and large energy difference between the light and heavy bands (Delta E(L - Sigma)). To overcome these problems, we investigate band structure changes upon the addition of trivalent dopants based on the tight-binding (TB) model and density functional theory (DFT) calculations. We find that tuning the relative on-site energies of the cation and anion s and p orbitals is a potential route for engineering band convergence. Codoping with Ge in addition to trivalent substitutions further enhances thermoelectric performance. We find that a low concentration of the isovalent Ge as well as As, which also acts as a donor (Sn0.952Ge0.016As0.016Te), induces band convergence (Delta E(L - Sigma) = 0.12 eV) and enlarges the band gap (0.20 eV). This band convergence results in a remarkable increase of the peak power factor, while the increased band gap energy suppresses detrimental bipolar effects. We find that the theoretical and experimental results are in good agreement here, and the high power factor (high weighted mobility) can be attributed to the increased band convergence. Our work can efficiently screen the promising trivalent substitutions in SnTe-based materials codoped with Ge and find promising candidates for improved thermoelectric performance.
资助项目	National Natural Science Foundation of China[11774347] ; National Natural Science Foundation of China[52071182] ; NSF DMREF[1729487]
WOS关键词	P-TYPE PBTE ; THERMAL-CONDUCTIVITY ; CONVERGENCE ; FIGURE ; MERIT ; MN ; REALIZATION ; EFFICIENCY ; TRANSPORT ; STATE
WOS研究方向	Chemistry ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000731070000001
资助机构	National Natural Science Foundation of China ; NSF DMREF
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/126466]
专题	中国科学院合肥物质科学研究院
通讯作者	Tang, Guodong; Snyder, G. Jeffrey; Zhang, Yongsheng
作者单位	1.Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 3.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China 4.Nanjing Univ Sci & Technol, MIIT Key Lab Adv Metall & Intermetall Mat Technol, Sch Mat Sci & Engn, Nanjing 210094, Peoples R China 5.Beijing Computat Sci Res Ctr, Beijing 100193, Peoples R China 6.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA
推荐引用方式 GB/T 7714	Zhang, Xuemei,Wang, Zhongyi,Zou, Bo,et al. Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance[J]. CHEMISTRY OF MATERIALS,2021.
APA	Zhang, Xuemei.,Wang, Zhongyi.,Zou, Bo.,Brod, Madison K..,Zhu, Jianbo.,...&Zhang, Yongsheng.(2021).Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance.CHEMISTRY OF MATERIALS.
MLA	Zhang, Xuemei,et al."Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance".CHEMISTRY OF MATERIALS (2021).