AB-Initio Investigation Of Structural, Electronic, And Adsorption Properties Of Graphitic Carbon Nitride Sheet With Embedded Transition Metal Mn And Fe Atoms
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Date
2018-06
Authors
Abdullahi, Yusuf Zuntu
Journal Title
Journal ISSN
Volume Title
Publisher
Universiti Sains Malaysia
Abstract
At present, research interest in magnetic nanostructures are directed towards
the search for suitable substrates for transition metal (TM) atoms embedment. The
appropriate substrate is expected to preserve its intrinsic properties and that of bound
TM atoms. Graphene and related surfaces with uniformly compacted hexagonal rings
have been a frequent choice for trapping TM atoms due to their desirable surface
properties. However, reports have shown that the TM atoms diffuse easily on these 2D
surfaces as a result of low adsorption energies. To ensure the immobility of the TM
atoms on the surface, much efforts have been made to synthesise 2D materials with
inherently regular cavities e.g, carbon nitride (CN). Intensive physical properties
investigations have been carried on pure and doped graphitic CN sheet over the past
few years. However, the physical properties of pure and doped CN under external
perturbations remains elusive. By applying first-principles method based on density
functional theory (DFT) with the aid of QUANTUM ESPRESSO package, the ground
state physical properties of both pure and TM-embedded in the heptazine and s-triazine
sheets under mechanical strain, electric field and chemical adsorption have been
investigated. Results show that the heptazine and s-triazine sheets are structurally and
mechanically stable. The calculated values of the critical strains (proportionality and
yielding points) indicates that s-triazine sheet can withstand larger tension in linear
elastic region more than heptazine sheet and both sheets can withstand longer tensions
in the plastic region. Findings also show that the bandgap of both s-triazine and
heptazine sheets increases as a function of bi-axial tensile strain.
Description
Keywords
Structural, electronic, and adsorption properties , of graphitic carbon nitride sheet