Structures and Electronic Properties of Graphene with Vacancy Defects. Issue 1658 (22nd May 2014)

• Record Type: Journal Article
• Authors: Sugimoto, J.; Shintani, K.
• Is Part Of: MRS proceedings. Issue 1658:(2014)
• Publication Date: 2014-05-22
• Subjects: C, -- defects, -- nanostructure; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/opl.2014.500
• Languages: English
• ISSNs: 0272-9172

Abstract

ABSTRACT: The structures and electronic properties of graphene with defects consisting of one to six atomic vacancies are investigated using first-principles calculation. All of the geometrically possible initial structures of a movacancy or a multivacancy in graphene are equilibrated. The formation energies and electronic band structures for the equilibrated defective structures are calculated. It is suggested non-zero bandgaps may be induced in graphene by introducing some types of monovacancy or multivacancy although further checks regarding supercell size are necessary to ensure the present results.