Density Functional Theory Study of Gold Doped Armchair Graphene Nanoribbons with Vacancies
Systematic investigation of electronic, magnetic of vacancies-defected AGNRs and substitution by gold (Au) atoms are done in the framework of DFT. Remarkably, one vacancy-AGNR with a semiconductor behavior exhibits a high magnetic moment equal to 1.65 μB. Substitution
of the missed carbon atom by Au one causes suggestive changes in the electronic spin and reduces magnetic moment to a value of 0.98 μB
and still remains semiconductor. Divacancies (2V) and four vacancies (4V) AGNRs are nonmagnetics and semiconductors a with relatively
large band gaps (0.40 and 0.62 eV). Substitutions with two and three gold atoms respectively leaves unchanged the behavior of the first structure and transform the last one to metallic like.
Keywords: AGNR; DFT; Gold; Magnetic; Vacancies
Document Type: Research Article
Affiliations: 1: Université A/Mira, Route Targua Ouzemour 06000 Bejaia, Algérie 2: Laboratoire de physique des matériaux, Université Houari Boumediene, BP 32, El Allia 16111, Bab Ezzouar Alger, Algérie 3: Université Mohand Oulhadj, Rue Drissi Yahia 10000 Bouira, Algérie
Publication date: 01 May 2018
- 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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