Issue 47, 2015

The favourable large misorientation angle grain boundaries in graphene

Abstract

A grain boundary (GB) in graphene is a linear defect between two specifically oriented graphene edges, whose title angles are denoted as θ1 and θ2, respectively. Here we present a systematic theoretical study on the structure and stability of GBs in graphene as a function of the misorientation angle, Φ = (θ1θ2) and the GB orientation in multi-crystalline graphene, which is denoted by Θ = (θ1 + θ2). It is surprising that although the number of disorders of the GB, i.e., the pentagon–heptagon pairs (5|7s), reaches the maximum at Φ ∼ 30°, the GB formation energy versus the Φ curve reaches a local minimum. The subsequent M-shape of the Efvs. the Φ curve is due to the strong cancellation of the local strains around 5|7 pairs by the “head-to-tail” formation. This study successfully explains many previously observed experimental puzzles, such as the multimodal distribution of GBs and the abundance of GB misorientation angles of ∼30°. Besides, this study also showed that the formation energy of GBs is less sensitive to Θ, although the twin boundaries are slightly more stable than others.

Graphical abstract: The favourable large misorientation angle grain boundaries in graphene

Supplementary files

Article information

Article type
Paper
Submitted
24 Jul 2015
Accepted
30 Oct 2015
First published
02 Nov 2015

Nanoscale, 2015,7, 20082-20088

The favourable large misorientation angle grain boundaries in graphene

X. Zhang, Z. Xu, Q. Yuan, J. Xin and F. Ding, Nanoscale, 2015, 7, 20082 DOI: 10.1039/C5NR04960A

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