High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2

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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
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	113 期号:1
摘要	We 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]
部门归属	[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
关键词	X-ray-diffraction Augmented-wave Method Molybdenum-disulfide Diselenide Gpa
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71231
专题	中国科学院金属研究所
推荐引用方式 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).