| New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials | |
| Dong, Baojuan1,2,3; Wang, Zhenhai3,4; Hung, Nguyen T.5; Oganov, Artem R.3,6,7; Yang, Teng1,2; Saito, Riichiro5; Zhang, Zhidong1,2 | |
| Corresponding Author | Wang, Zhenhai(physicswzh@gmail.com) |
| 2019-01-11 | |
| Source Publication | PHYSICAL REVIEW MATERIALS
 |
| ISSN | 2475-9953 |
| Volume | 3Issue:1Pages:9 |
| Abstract | 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. |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000455689700002 |
| Publisher | AMER PHYSICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/131388 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Zhenhai |
| Affiliation | 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 |
| Recommended Citation 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. |
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