Bending response of single layer MoS2

doi:10.1088/0957-4484/27/10/105701

CORC > 北京大学 > 工学院

	Bending response of single layer MoS2
	Xiong, Si ; Cao, Guoxin
刊名	NANOTECHNOLOGY
	2016
关键词	molecular simulation bending behavior monolayer MoS2 ELASTIC PROPERTIES MOLECULAR-DYNAMICS TRANSISTORS NANOTUBES GRAPHENE HETEROSTRUCTURES ELECTRONICS RIGIDITY
DOI	10.1088/0957-4484/27/10/105701
英文摘要	Using molecular mechanics (or dynamics) simulations, three different approaches, including the targeted molecular mechanics, four-point bending and nanotube methods, are employed to investigate the bending response of single layer MoS2 (SLMoS2), among which four-point bending is the most accurate approach to determine the bending stiffness according to the continuum theory. It is found that when the bending curvature radius is large enough (e.g. >4 nm), three approaches will give the same bending stiffness of SLMoS2 and the bending behavior is isotropic for SLMoS2, whereas the nanotube method with small tubes (e.g. <4 nm) cannot give the correct bending stiffness. Compared with the reported result from the MoS2 nanotube calculated by density functional theory, the revised Stillinger-Weber (SW) and reactive empirical bond-order (REBO) potentials can give the reasonable bending stiffness of SLMoS2 (8.7-13.4 eV) as well as the effective deformed conformation. In addition, since the Mo-S bond deformation of SLMoS2 under bending is similar to that under in-plane tension/compression, the continuum bending theory can quite accurately predict the bending stiffness of SLMoS2 if a reasonable thickness of SLMoS2 is given. For SLMoS2, the reasonable thickness should be larger than the distance between its two S atomic planes and lower than the distance between two Mo atomic planes of bulk MoS2 crystal, e.g. 0.375-0.445 nm.; Ministry of Science and Technology of China [2013CB933702]; National Science Foundation of China [11172002]; SCI(E); EI; PubMed; ARTICLE; caogx@pku.edu.cn; 10; 105701; 27
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/435000]
专题	工学院
推荐引用方式 GB/T 7714	Xiong, Si,Cao, Guoxin. Bending response of single layer MoS2[J]. NANOTECHNOLOGY,2016.
APA	Xiong, Si,&Cao, Guoxin.(2016).Bending response of single layer MoS2.NANOTECHNOLOGY.
MLA	Xiong, Si,et al."Bending response of single layer MoS2".NANOTECHNOLOGY (2016).