Effect of Vacancy on Electronic and Transport Properties of Graphene Nanoribbons: An Ab Initio Approach
We report a spin-unpolarized density functional theory study of electronic and transport properties of zigzag graphene nanoribbons (ZGNRs) defected with one and two vacancy atoms. The pristine and vacancy defected structures of 8 ZGNRs are found to be metallic. The one atom vacancy
ZGNRs is energetically more stable. The localized states appear when there are vacancies inside the ZGNRs, which affects its transmission. In case of two vacancies in the ZGNRs the additional peak in DOS is observed close to the Fermi level and the transmission decreases further. Hence, our
results point towards the relative suitability of these materials in nanoelectronics applications.
Keywords: ELECTRONIC; GRAPHENE NANORIBBONS; METALLIC; STABILITY; TRANSPORT
Document Type: Research Article
Publication date: 01 December 2012
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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