Ferromagnetism and Half‐Metallicity in Atomically Thin Holey Nitrogenated Graphene Based Systems

Abstract

Metal-free half-metallicity has been the subject of immense research focus in the field of spintronic devices. By using density functional theoretical (DFT) calculations, atomically thin holey nitrogenated graphene (C N) based systems are studied for possible spintronic applications. Ferromagnetism is observed in all the C-doped holey nitrogenated graphene. Interestingly, the holey nitrogenated graphene (C N) based system shows strong half-metallicity with a Curie temperature of approximately 297 K when a particular C-doping concentration is reached. It shows a strong half-metallicity compared with any metal-free systems studied to date. Thus, such carbon nitride based systems can be used for a 100 % spin polarized current. Furthermore, such C-doped systems show excellent dynamical, thermal, and mechanical properties. Thus, we predict a metal-free planar ferromagnetic half-metallic holey nitrogenated graphene based system for room-temperature spintronic devices.

A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet

“…The lattice constant of C 2 N is calculated to be 8.345 Å, which is in agreement with the experimentally obtained value of 8.3 Å57 and previous theoretical calculations. 57,[86][87][88] The calculated C-N bond length is 1.342 Å, while the, C-C bond lengths are 1.429 and 1.457 Å, respectively and the angle of C-N-C is 117 • , slightly deviated from 120 • . The holey site of C 2 N, which forms a nanopore with a diameter of 5.503 Å (highlighted in orange), provides a reactive region inside for further functionalization by atoms or molecules.…”

Point Defect Effects on Photoelectronic Properties of the Potential Metal-Free C2N Photocatalysts: Insight from First-Principles Computations

“…Recently, another two-dimensional (2D) carbon nitride crystal with a C 2 N stoichiometry, namely the C 2 N- h 2D, was efficiently synthesized via a simple wet-chemical reaction . Because of its graphene-like structure and novel characteristics, the C 2 N- h 2D was utilized as high-efficiency catalyst for the production of hydrogen. , There are also theoretical achievements on the mechanical, thermal conductivity and stability, magnetic, electronic, and adsorption properties of the C 2 N crystal. Remarkably, in view of its visible-light absorption (1.96 eV), low-cost fabrication, and eco-friendly and earth-abundant elemental composition (C and N), this newly discovered C 2 N- h 2D may be another promising metal-free photocatalyst for high-efficiency hydrogen production and pollutant degradation.…”

Introducing Magnetism into 2D Nonmagnetic Inorganic Layered Crystals: A Brief Review from First-Principles Aspects

“…This is not surprising since the atomic radius of the external dopants is much larger than those in the slab. More recently, by doping the C into the entirely nitrogenated graphene, the DFT results show that ferromagnetism can be reached in the planar metal free system [87,88]. This is an important finding since intrinsic magnetism was reached by an excessive amount of the composite element [58] but without introducing external magnetic atoms or defects.…”