Open AccessInvestigation of the Magnetic and Electronic Properties of Pyrrolic N-doped Graphene Using Density Functional Theory
Author(s) -
Erik Bhekti Yutomo,
Fatimah A. Noor,
Toto Winata
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 - 10.1088/1742-6596/1951/1/012016
Subject(s) - graphene , dopant , materials science , density functional theory , magnetic moment , doping , condensed matter physics , nitrogen , transition metal , nanotechnology , chemical physics , computational chemistry , optoelectronics , chemistry , organic chemistry , physics , catalysis
Modifying the bandgap and magnetic properties of graphene is one of the keys to realizing graphene-based nanodevices. Here, we investigate the effect of nitrogen concentration in the pyrrolic bond configuration on the magnetic properties of graphene using the spin-polarized Density Functional Theory (DFT) method. For a better understanding, we also calculated the electronic and structural properties of the pyrrolic N-doped graphene. This study used three models, i.e., pristine graphene and pyrrolic N-doped graphene with two nitrogen concentrations (N x G 1 − x , x=2.000% and 3.125%). We observed that the higher the dopant concentration, the more the deformation of the planar structure in pyrrolic N-doped graphene. This is indicated by the more wrinkled structure that forms. Semi-metal to metal transitions were also observed in both models of pyrrolic N-doped graphene. Asymmetry behavior in the spin-polarized density of states (SPDOS) was also observed in both pyrrolic N-doped graphene models. The total magnetic moment increases with increasing dopant concentration. At a concentration of 2.000%, the resulting total magnetic moment is 1.68 µ B/cell, and at a concentration of 3.125%, it is 1.74 µ B/cell. We suggest that defects and nitrogen impurities play a crucial role in the transition of the magnetic properties of graphene. Our result shows that nitrogen-doped graphene with pyrrolic configuration is a promising candidate for nanomagnetic devices.