Edge stresses of non-stoichiometric edges in two-dimensional crystals

被引：24

作者：

Deng, Junkai ^{[1
]}

Fampiou, Ioanna ^{[2
]}

Liu, J. Z. ^{[3
]}

Ramasubramaniam, Ashwin ^{[2
]}

Medhekar, N. V. ^{[1
]}

机构：

[1] Monash Univ, Dept Mat Engn, Clayton, Vic 3800, Australia

[2] Univ Massachusetts, Dept Mech & Ind Engn, Amherst, MA 01003 USA

[3] Monash Univ, Dept Mech & Aerosp Engn, Clayton, Vic 3800, Australia

来源：

APPLIED PHYSICS LETTERS | 2012年 / 100卷 / 25期

关键词：

AUGMENTED-WAVE METHOD; ELECTRONIC-PROPERTIES; GRAPHENE SHEETS; AB-INITIO; NANORIBBONS; ENERGY;

D O I：

10.1063/1.4729940

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The elastic properties of edges are among the most fundamental properties of finite two-dimensional (2D) crystals. Using a combination of the first-principles density functional theory calculations and a continuum elasticity model, we present an efficient technique to determine the edge stresses of non-stoichiometric orientations in multicomponent 2D crystals. Using BN and MoS2 as prototypical examples of 2D binary monolayers with threefold in-plane symmetry, we unambiguously compute unique edge stresses of commonly observed non-stoichiometric edges. Our results show that the edge stresses for these structurally distinct orientations can differ significantly from the average values that have been typically reported to date. (C) 2012 American Institute of Physics.[http://dx.doi.org/10.1063/1.4729940]

引用

页数：5

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