Mechanical and electronic properties of graphitic carbon nitride sheet: First-principles calculations

Abdullahi, Yusuf Zuntu; Yoon, Tiem Leong; Halim, Mohd Mahadi; Hashim, M.R.; Lim, Thong Leng

doi:10.1016/j.ssc.2016.10.005

Cited by 43 publications

(33 citation statements)

References 27 publications

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“…2) in the xy-plane, the structure is fully relaxed. The calculated in-plane stiffness is 1193.2 GPa·Å (= 119.32 N/m), lower than the in-plane stiffness of pure heptazine sheets [13]. The Poisson's ratio 0.18 is in the same order as that of graphene sheet [32].…”

Section: Resultsmentioning

confidence: 75%

“…Among the recently synthesized porous 2D materials [11], graphitic carbon nitride (CN) sheet has received much attention [12], [13]. This is due to its potential as a right candidate for various applications [14], [15], [16], [17], [18].…”

Section: Introductionmentioning

confidence: 99%

“…Graphitic CN belongs to a group of allotrope with a common chemical formula g-C x N y , where x and y represent the number of C and N atoms in the unit cell. For example, single triazine-based graphitic CN has a chemical formula g-s-C 3 N 4 whereas tri-single triazine-based (heptazine) graphitic CN is named g-t-s-C 3 N 4 [13]. The hexagonal rings in the unit cell of heptazine are compacted in an abreast manner.…”

Section: Introductionmentioning

confidence: 99%

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Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations

Abdullahi

Yoon

Halim

et al. 2017

Philosophical Magazine

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We employ first-principles calculations to study the mechanical, geometrical, electronic and magnetic properties of Fe atom embedded s-triazine (Fe@C 6 N 6 ) system under the influence of external environment. Our results show that the binding energy of Fe@C 6 N 6 can be modulated by an applied tensile deformation and perpendicular electric field. The non-magnetic semiconducting property of pure s-triazine sheet (C 6 N 6 ) is found to change upon embedding of Fe atom in the porous site of the sheet. It is revealed that the Fe@C 6 N 6 system exhibits half-metallic electronic character with a magnetic moment in the the order similar to that of an isolated Fe atom. Furthermore, electronic and magnetic properties of the Fe@C 6 N 6 systems are preserved up to a maximum value of 10 V/nm in electric field strength and 6% tensile strain. Interestingly, we find that the half-metallic electronic character of Fe@C 6 N 6 system can be tuned into a semiconductor via adsorption of atoms and molecules into the Fe@C 6 N 6 system. The magnetic moment of Fe@C 6 N 6 with adsorbed atoms/molecules is also modified. Our findings may serve as a guide for future applications of Fe@C 6 N 6 structures in spintronics devices.

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Section: Resultsmentioning

confidence: 75%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations

Abdullahi

Yoon

Halim

et al. 2017

Philosophical Magazine

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“…An amount of 121.5 N/m is estimated. The estimated value is in order of the value for graphyne monolayer [3] and portrays more hardness compared to the value estimated in our previous work [26]. We also evaluate the stability of GCN−Fe system from the binding energy expression as follows…”

Section: Structural and Mechanical Properties Of Gcn-fe Systemmentioning

confidence: 94%

“…Among the nowadays synthesized monolayers, graphitic carbon nitride (CN) sheets have received enormous research interest due to their promising technological advantage such as thermal stability, mechanical, electronic and photocatalytic properties [1], [2], [3], [4], [5], [6], [7]. The C 3 N 4 allotrope involves two basic isomers, namely; a graphitic single triazine (gs − C 3 N 4 ) and graphitic tri-single triazine with formula gts − C 3 N 4 (heptazine) [8], [9].…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom

et al. 2018

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Density-functional theory calculations with spin-polarized generalized gradient approximation and Hubbard U correction is carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine with embedded Fe atom under bi-axial tensile strain and applied perpendicular electric field. It was found that the binding energy of heptazine with embedded Fe atom system decreases as more tensile strain is applied and increases as more electric field strength is applied. Our calculations also predict a band gap at a peak value of 5 tensile strain but at expense of the structural stability of the system. The band gap opening at 5 tensile strain is due to distortion in the structure caused by the repulsive effect in the cavity between the lone pairs of edge nitrogen atoms and d xy /d x 2 −y 2 orbital of Fe atom, hence the unoccupied p z -orbital is forced to shift towards higher energy. The electronic and magnetic properties of the heptazine with embedded Fe system under perpendicular electric field up to a peak value of 10 V/nm is also well preserved despite obvious buckled structure. Such properties may be desirable for diluted magnetic semiconductors, spintronics, and sensing devices.

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A study combining DFT and molecular dynamics simulations into the performance of B6N6 nanosheets for CO2 capture and separation

Rahimi,

Solimannejad

2023

Appl. Phys. A

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Mechanical and electronic properties of graphitic carbon nitride sheet: First-principles calculations

Cited by 43 publications

References 27 publications

Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations

Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations

First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom

A study combining DFT and molecular dynamics simulations into the performance of B6N6 nanosheets for CO2 capture and separation

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