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Low formation energy and kinetic barrier of Stone-Wales defect in infinite and finite silicene

Manjanath, Aaditya and Singh, Abhishek K (2014) Low formation energy and kinetic barrier of Stone-Wales defect in infinite and finite silicene. In: CHEMICAL PHYSICS LETTERS, 592 . pp. 52-55.

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Official URL: http://dx.doi.org/10.1016/j.cplett.2013.12.010

Abstract

Stone-Wales (SW) defects in materials having hexagonal lattice are the most common topological defects that affect the electronic and mechanical properties. Using first principles density functional theory based calculations, we study the formation energy and kinetic barrier of SW-defect in infinite and finite sheets of silicene. The formation energies as well as the barriers in both the cases are significantly lower than those of graphene. Furthermore, compared with the infinite sheets, the energy barriers and formation energies are lower for finite sheets. However, due to low barriers these defects are expected to heal out of the finite sheets. (C) 2013 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the ELSEVIER SCIENCE BV, NETHERLANDS
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Division of Interdisciplinary Research > Centre for Nano Science and Engineering
Depositing User: Id for Latest eprints
Date Deposited: 25 Feb 2014 08:34
Last Modified: 25 Feb 2014 08:34
URI: http://eprints.iisc.ac.in/id/eprint/48461

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