Topological defects in graphene: Dislocations and grain boundaries

By O. Yazyev, Steven G. Louie. 2010

645 citations recorded by the source corpus.

Topological defects in graphene, dislocations and grain boundaries, are still not well understood despite the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene characterized by arbitrary Burgers vectors as well as grain boundaries, covering the whole range of possible misorientation angles. By using ab initio calculations we investigate thermodynamic and electronic properties of these topological defects, finding energetically favorable symmetric large-angle grain boundaries, strong tendency toward out-of-plane deformation in the small-angle regimes, and pronounced effects on the electronic structure. The present results show that dislocations and grain boundaries are important intrinsic defects in graphene which may be used for engineering graphene-based nanomaterials and functional devices.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/951cf13436970526377f32a4ae270ec3a273e3e0

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Electrical and Electronic Engineering

1. D. Papageorgiou
2. R. Young
3. I. Kinloch
4. F. Banhart
5. Wenchao Tian
6. Chien-Cheng Chang
7. Te-Huan Liu
8. Xiaohan Liu

In Materials Chemistry

1. D. Papageorgiou
2. I. Kinloch
3. A. Krasheninnikov
4. F. Banhart
5. Huajian Gao
6. R. Young
7. Xiaoyan Li
8. Teng Zhang

Citations in the corpus

• Atomistic Studies of Mechanical Properties of Graphene (2014, background): “Actually, GBs of graphene composed of periodically distributed pentagon-heptagon pairs [78,80,82,84].”
• A Review on Lattice Defects in Graphene: Types, Generation, Effects and Regulation (2017, background): “However, based on the earlier studies on the activation mechanism of activated , carb n and oxygen ato s can migrate on the surface of carbon layer [44].”
• Structural defects in graphene. (2011, background): “particular, grain boundaries may govern the electronic transport in such samples.(74) Defects at the Edges of a Graphene Layer.”
• Structure, energy, and structural transformations of graphene grain boundaries from atomistic simulations (2011, methodology): “Yazyev and Louie investigated dislocations and grain boundaries in graphene based on dislocation theories [26]; they also calculated the grain boundary energies, by applying the Read–Shockley formula [27], and the grain boundary band structures [26].”