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New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials
Dong, Baojuan; Wang, Zhenhai; Hung, Nguyen T.; Oganov, Artem R.; Yang, Teng; Saito, Riichiro; Zhang, Zhidong
2019-01-11
Source PublicationPHYSICAL REVIEW MATERIALS
ISSN2475-9953
Volume3Issue:1
AbstractTin-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.
Indexed BySCI
Language英语
WOS IDWOS:000455689700002
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81458
Collection中国科学院金属研究所
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).
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).
MLA Dong, Baojuan,et al."New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials".PHYSICAL REVIEW MATERIALS 3.1(2019).
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