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High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2
H. H. Guo; T. Yang; P. Tao; Y. Wang; Z. D. Zhang
2013
Source PublicationJournal of Applied Physics
ISSN0021-8979
Volume113Issue:1
AbstractWe systematically study the effect of high pressure on the structure, electronic structure, and transport properties of 2H-MoS2, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation shows a vanishing anisotropy in the rate of structural change at around 25 GPa, in agreement with the experimental data. A conversion from van der Waals to covalent-like bonding is seen. Concurrently, a transition from semiconductor to metal occurs at 25 GPa from band structure calculation. Our transport calculations also find pressure-enhanced electrical conductivities and significant values of the thermoelectric figure of merit over a wide temperature range. Our study supplies a new route to improve the thermoelectric performance of MoS2 and of other transition metal dichalcogenides by applying hydrostatic pressure. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772616]
description.department[guo, huaihong] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. ; guo, hh (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china. ; yangteng@imr.ac.cn
KeywordX-ray-diffraction Augmented-wave Method Molybdenum-disulfide Diselenide Gpa
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71231
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
H. H. Guo,T. Yang,P. Tao,et al. High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2[J]. Journal of Applied Physics,2013,113(1).
APA H. H. Guo,T. Yang,P. Tao,Y. Wang,&Z. D. Zhang.(2013).High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2.Journal of Applied Physics,113(1).
MLA H. H. Guo,et al."High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2".Journal of Applied Physics 113.1(2013).
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