Analysis of vacancy-induced amorphization of single-layer graphene

被引：25

作者：

Carpenter, Corinne ^{[1
]}

Ramasubramaniam, Ashwin ^{[2
]}

Maroudas, Dimitrios ^{[1
]}

机构：

[1] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA

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

来源：

APPLIED PHYSICS LETTERS | 2012年 / 100卷 / 20期

关键词：

MOLECULAR-DYNAMICS; ATOMISTIC SIMULATION; SILICON;

D O I：

10.1063/1.4717116

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We report results of a systematic molecular-dynamics study on the vacancy-induced amorphization of single-layer graphene. An inserted vacancy concentration between 5% and 10% marks the onset of the amorphization transition. The computed amorphized configurations are in agreement with recent experimental observations. We find that the transition becomes less abrupt with vacancy concentration as the temperature increases and determine the surface roughness of the defective graphene as a function of vacancy concentration. We also find that the electronic density of states of vacancy-amorphized graphene is characterized by introduction of localized states near the Fermi level of perfect single-layer graphene. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4717116]

引用

页数：4

共 17 条

[1] Coarse molecular-dynamics analysis of an order-to-disorder transformation of a krypton monolayer on graphite [J].

Amat, Miguel A. ;

Arienti, Marco ;

Fonoberov, Vladimir A. ;

Kevrekidis, Ioannis G. ;

Maroudas, Dimitrios .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (18)

[2] DFTB+, a sparse matrix-based implementation of the DFTB method [J].

Aradi, B. ;

Hourahine, B. ;

Frauenheim, Th. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (26) :5678-5684

[3]

Barone M. E., 1997, J COMPUTER AIDED MAT, V4, P63

[4] Controlling Edge Morphology in Graphene Layers Using Electron Irradiation: From Sharp Atomic Edges to Coalesced Layers Forming Loops [J].

Cruz-Silva, E. ;

Botello-Mendez, A. R. ;

Barnett, Z. M. ;

Jia, X. ;

Dresselhaus, M. S. ;

Terrones, H. ;

Terrones, M. ;

Sumpter, B. G. ;

Meunier, V. .

PHYSICAL REVIEW LETTERS, 2010, 105 (04)

[5] ATOMISTIC SIMULATION OF DEFECT-INDUCED AMORPHIZATION OF BINARY LATTICES [J].

HSIEH, H ;

YIP, S .

PHYSICAL REVIEW B, 1989, 39 (11) :7476-7491

[6] DEFECT-INDUCED CRYSTAL-TO-AMORPHOUS TRANSITION IN AN ATOMISTIC SIMULATION-MODEL [J].

HSIEH, H ;

YIP, S .

PHYSICAL REVIEW LETTERS, 1987, 59 (24) :2760-2763

[7] From Point Defects in Graphene to Two-Dimensional Amorphous Carbon [J].

Kotakoski, J. ;

Krasheninnikov, A. V. ;

Kaiser, U. ;

Meyer, J. C. .

PHYSICAL REVIEW LETTERS, 2011, 106 (10)

[8] Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers -: art. no. 205501 [J].

Lee, GD ;

Wang, CZ ;

Yoon, E ;

Hwang, NM ;

Kim, DY ;

Ho, KM .

PHYSICAL REVIEW LETTERS, 2005, 95 (20)

[9] Vacancy defects and the formation of local haeckelite structures in graphene from tight-binding molecular dynamics [J].

Lee, Gun-Do ;

Wang, C. Z. ;

Yoon, Euijoon ;

Hwang, Nong-Moon ;

Ho, K. M. .

PHYSICAL REVIEW B, 2006, 74 (24)

[10] Effects of ion bombardment on a two-dimensional target: Atomistic simulations of graphene irradiation [J].

Lehtinen, O. ;

Kotakoski, J. ;

Krasheninnikov, A. V. ;

Tolvanen, A. ;

Nordlund, K. ;

Keinonen, J. .

PHYSICAL REVIEW B, 2010, 81 (15)

← 1 2 →