New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials

doi:10.1103/PhysRevMaterials.3.013405

IMR OpenIR

	New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials
	Dong, Baojuan 1,2,3; Wang, Zhenhai 3,4; Hung, Nguyen T.5; Oganov, Artem R.3,6,7; Yang, Teng 1,2; Saito, Riichiro 5; Zhang, Zhidong 1,2
通讯作者	Wang, Zhenhai(physicswzh@gmail.com)
	2019-01-11
发表期刊	PHYSICAL REVIEW MATERIALS
ISSN	2475-9953
卷号	3 期号:1 页码:9
摘要	Tin-chalcogenides SnX (X = Te, Se, and S) have been attracting research interest due to their thermoelectric physical properties. Their two-dimensional (2D) counterparts, which are expected to enhance those properties, nevertheless have not been fully explored because of many possible structures. A variable-composition exploration of 2D Sn1-xXx systems (X = Te, Se, and S) has been performed using a global searching method based on an evolutionary algorithm combined with density-functional calculations. A new hexagonal phase denoted by beta'-SnX is found using Universal Structure Predictor: Evolutionary Xtallography (USPEX), and the structural stability has been further checked by calculations of phonons and elasticity. beta'-SnTe is the most stable among all possible 2D phases of SnTe, including experimentally available phases. Further, beta' phases of SnSe and SnS are also found to be energetically close to the most stable phases. A high thermoelectronic (TE) performance has been predicted in the beta'-SnX phases, which have a dimensionless figure of merit as high as similar to 0.96 to 3.81 for SnTe, similar to 0.93 to 2.51 for SnSe, and similar to 1.19 to 3.18 for SnS at temperatures ranging from 300 to 900 K with a practically attainable carrier concentration of 5x10(12) cm(-2). The high TE performance results from a high power factor that is attributed to the quantum confinement of 2D materials and the band convergence near the Fermi level, as well as low thermal conductivity mainly from both low elastic constants due to weak inter-Sn bonding strength and strong lattice anharmonicity.
资助者	National Key R&D Program of China ; Major Program of Aerospace Advanced Manufacturing Technology Research Foundation NSFC ; CASC, China ; Russian Science Foundation ; JSPS KAKENHI ; National Science Foundation of China ; DOE-BES
DOI	10.1103/PhysRevMaterials.3.013405
收录类别	SCI
语种	英语
资助项目	National Key R&D Program of China[2017YFA0206301] ; Major Program of Aerospace Advanced Manufacturing Technology Research Foundation NSFC ; CASC, China[U1537204] ; Russian Science Foundation[16-13-10459] ; JSPS KAKENHI[JP25107005] ; JSPS KAKENHI[JP25286005] ; JSPS KAKENHI[JP15K21722] ; JSPS KAKENHI[JP18H01810] ; JSPS KAKENHI[JP18J10151] ; National Science Foundation of China[11604159] ; DOE-BES[DE-AC02-98CH10086]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000455689700002
出版者	AMER PHYSICAL SOC
引用统计	被引频次：51[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/131388
专题	中国科学院金属研究所
通讯作者	Wang, Zhenhai
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Skolkovo Inst Sci & Technol, Skolkovo Innovat Ctr, 3 Nobel St, Moscow 143026, Russia 4.Nanjing Univ Posts & Telecommun, Sch Telecommun & Informat Engn, Nanjing 210003, Jiangsu, Peoples R China 5.Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan 6.Moscow Inst Phys & Technol, 9 Inst Skiy Lane, Dolgoprudny City 141700, Moscow Region, Russia 7.Northwestern Polytech Univ, Int Ctr Mat Discovery, Xian 710072, Shaanxi, Peoples R China
推荐引用方式 GB/T 7714	Dong, Baojuan,Wang, Zhenhai,Hung, Nguyen T.,et al. New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials[J]. PHYSICAL REVIEW MATERIALS,2019,3(1):9.
APA	Dong, Baojuan.,Wang, Zhenhai.,Hung, Nguyen T..,Oganov, Artem R..,Yang, Teng.,...&Zhang, Zhidong.(2019).New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials.PHYSICAL REVIEW MATERIALS,3(1),9.
MLA	Dong, Baojuan,et al."New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials".PHYSICAL REVIEW MATERIALS 3.1(2019):9.