Two-dimensional carbon nitride (2DCN) nanosheets: Tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering

By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties s...

Full description

Saved in:
Bibliographic Details
Published inJournal of applied physics Vol. 126; no. 21
Main Authors Bafekry, Asadollah, Shayesteh, Saber Farjami, Peeters, Francois M.
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 07.12.2019
Subjects
Applied physics
Carbon
Carbon nitride
Crystal defects
Crystal structure
Density functional theory
Energy storage
Ferromagnetism
First principles
Graphene
Hydrogen atoms
Hydrogen storage
Insulators
Lattice vacancies
Magnetic properties
Magnetism
Metalloids
Nanoelectronics
Nanosheets
Nanotechnology devices
Optoelectronics
Point defects
Semiconductors
Spin glasses
Spintronics
Substitutes
Vacancies
Online AccessGet full text

Cover

More Information
Summary:By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals ( C 3 N 2), semimetals ( C 4 N and C 9 N 4), half-metals ( C 4 N 3), ferromagnetic-metals ( C 9 N 7), semiconductors ( C 2 N, C 3 N, C 3 N 4, C 6 N 6, and C 6 N 8), spin-glass semiconductors ( C 10 N 9 and C 14 N 12), and insulators ( C 2 N 2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.5120525