Open AccessEffect of vacancy defects on electronic band structure and magnetic moment of single-layered graphene: a density functional theory study
Author(s) -
L. O. Yusran,
Retno Asih,
Rizal Arifin,
Darminto Darminto
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1951/1/012013
Subject(s) - graphene , vacancy defect , condensed matter physics , density functional theory , magnetic moment , fermi level , materials science , supercell , electronic structure , electronic band structure , electron , nanotechnology , physics , chemistry , computational chemistry , quantum mechanics , thunderstorm , meteorology
In the present work, the density functional theory is used to study the electronic band structure and magnetic moment of single-layered pristine graphene and graphene with vacancy defects. The 4x4x1 supercell graphene consisting of 32 C atoms is used as pristine graphene (PG) and made the structure with a single vacancy (1V) and double vacancies (2V). The results show that the Dirac cone that exists in pristine graphene disappears in the graphene with vacancies. The DOS of spin up and down electrons in graphene with vacancies shows a mismatch, which is due to unpaired electrons. Vacancy defects also cause the presence of states at the Fermi level, which are not found in pristine graphene. Then, the double vacancies have a higher magnetic moment value than the single vacancy.