Stacking stability of MoS2 bilayer: An an initio study

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	Stacking stability of MoS2 bilayer: An an initio study
	P. Tao; H. H. Guo; T. Yang; Z. D. Zhang
	2014
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	23 期号:10
摘要	The study of the stacking stability of bilayer MoS2 is essential since a bilayer has exhibited advantages over single layer MoS2 in many aspects for nanoelectronic applications. We explored the relative stability, optimal sliding path between different stacking orders of bilayer MoS2, and (especially) the effect of inter-layer stress, by combining first-principles density functional total energy calculations and the climbing-image nudge-elastic-band (CI-NEB) method. Among five typical stacking orders, which can be categorized into two kinds (I: AA, AB and II: AA', AB', A'B), we found that stacking orders with Mo and S superposing from both layers, such as AA' and AB, is more stable than the others. With smaller computational efforts than potential energy profile searching, we can study the effect of inter-layer stress on the stacking stability. Under isobaric condition, the sliding barrier increases by a few eV/(uc.GPa) from AA' to AB', compared to 0.1 eV/(uc.GPa) from AB to [AB]. Moreover, we found that interlayer compressive stress can help enhance the transport properties of AA'. This study can help understand why inter-layer stress by dielectric gating materials can be an effective means to improving MoS2 on nanoelectronic applications.
部门归属	[tao peng ; guo huai-hong ; yang teng ; zhang zhi-dong] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; yang, t (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; yangteng@imr.ac.cn
关键词	Mos2 Stacking Order Climbing-image Nudge-elastic Band Isobaric Sliding Field-effect Transistors Metal Dichalcogenides Electronic-structure Band-gap Monolayer
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/321006/73388
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Tao,H. H. Guo,T. Yang,et al. Stacking stability of MoS2 bilayer: An an initio study[J]. Chinese Physics B,2014,23(10).
APA	P. Tao,H. H. Guo,T. Yang,&Z. D. Zhang.(2014).Stacking stability of MoS2 bilayer: An an initio study.Chinese Physics B,23(10).
MLA	P. Tao,et al."Stacking stability of MoS2 bilayer: An an initio study".Chinese Physics B 23.10(2014).