Stacking stability of MoS2 bilayer： An ab initio study

doi:10.1088/1674-1056/23/10/106801

Abstract 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.

Keywords: MoS₂ stacking order climbing-image nudge-elastic band isobaric sliding

Received: 25 March 2014
Revised: 28 April 2014
Accepted manuscript online:

PACS:	68.35.-p	(Solid surfaces and solid-solid interfaces: structure and energetics)
	61.30.Hn	(Surface phenomena: alignment, anchoring, anchoring transitions, surface-induced layering, surface-induced ordering, wetting, prewetting transitions, and wetting transitions)
	68.65.Ac	(Multilayers)
	62.50.-p	(High-pressure effects in solids and liquids)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11004201 and 50831006) and the National Basic Research Program of China (Grant No. 2012CB933103). Yang Teng acknowledges the IMR SYNL-Young Merit Scholars and T.S. Kê Research Grant for support.

Corresponding Authors: Yang Teng
E-mail: yangteng@imr.ac.cn

About author: 68.35.-p; 61.30.Hn; 68.65.Ac; 62.50.-p

Cite this article:

Tao Peng (陶鹏), Guo Huai-Hong (郭怀红), Yang Teng (杨腾), Zhang Zhi-Dong (张志东) Stacking stability of MoS₂ bilayer： An ab initio study 2014 Chin. Phys. B 23 106801


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Stacking stability of MoS₂ bilayer： An ab initio study

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