Effect of Vacancies on Electronic and Magnetic Properties of Hydrogen Passivated Graphene Nanoribbons

S. Haffada, L. Benchallala, L. Lamiria, F. Boubeniderb, H. Zitounec, B. Kahouadjia, M. Samaha aUniversité A/Mira, Bejaia, Algeria bUniversité Houari Boumediene, Laboratoire de physique des matériaux, Alger, Algeria cUniversité Mohand Oulhadj, Bouira, Algeria

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Using first-principles calculations we have demonstrated that electronic and magnetic properties of armchair graphene nanoribbons are modified by introducing vacancies defects. The equilibrium geometries, electronic, charge spin density distributions, electronic band structures, and magnetic moments were examined in the presence of vacancies. We have found that introducing vacancies into armchair graphene nanoribbons changes the spatial distribution of neighbor atoms, particularly those located around the vacancies. Our calculations showed that the vacancies have significant effect on the magnetization of armchair graphene nanoribbons. Magnetic moment values and electronic behavior in different configurations depend on the number of vacancies. These results suggest that vacancy defects can be used to modify the electronic and the magnetic properties of armchair graphene nanoribbons.

DOI:10.12693/APhysPolA.133.1307 topics: DFT, vacancies, AGNR, magnetic, passivated, electronic, charge transfer, band structure