Structural, electronic and magnetic properties of 3d transition metals embedded graphene-like carbon nitride sheet: A DFT + U study

Zhang, Shuai; Chi, Runze; Li, Chong; Jia, Yu

doi:10.1016/j.physleta.2016.01.051

Cited by 20 publications

(13 citation statements)

References 30 publications

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“…However, Mn atoms couples antiferromagnetically whereas Cu and Zn atoms are nonmagnetic in the ground state of their corresponding TM-g-C 3 N 4 sheets [21]. The claims for magnetic ordering in Mn, Cu embedded g-C 3 N 4 sheets and metallic behavior for Cu embedded system at relatively the same separations are in contrast to what was observed by Zhang et al [20] and Meng et al [26] in the same allotropes. In a similar allotrope, Du et al [27] suggest that Mn and Cu atom embedded in C 2 N monolayers possess ferromagnetic and paramagnetic ground state respectively when the TM atoms are close to each other, while Meng et al [26] observed antiferromagnetic ground state with half-metallic electronic character for Cu-doped triazine system.…”

Section: Introductionmentioning

confidence: 59%

“…Having explained the motivation for the choice of graphitic CN sheet over the rest of 2D sheets with compacted hexagonal rings, the embedment of single atoms on the pure graphitic CN sheet has been the most recent interest for many theoretical [18][19][20][21] and few experimental [22][23][24][25] studies.The structural, electronic and magnetic properties of B, Al, and Cu atoms doped graphitic triazine-based g-C 3 N 4 (gt-C 3 N 4 ) systems have been theoretically investigated [26]. Their results have shown that Cu atoms are more stable when situated above the center of the triazine ring.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations

et al. 2017

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The mechanical, structural, electronic and magnetic properties of s-triazine sheet (C 6 N 6 ) with embedded Mn atom (Mn-C 6 N 6 ) is investigated under the influence of external environment using density functional theory. Our results show that Mn-C 6 N 6 system is structurally and mechanically stable. The binding energy of Mn embedded in C 6 N 6 sheet can be modulated under the influence of symmetric deformation and perpendicular electric field respectively. The semiconducting property of pure C 6 N 6 sheet is maintained upon embedment of Mn atom in the porous site. It is also found that small increment in bi-axial tensile strain enhances the band gap (from 0.630 eV at zero strain to 0.802 eV at 5% strain) while the magnetic moment of the embedded Mn atom is preserved. The electronic and magnetic properties of the Mn-C 6 N 6 systems are maintained up to 10 V/nm in electric field strength. We also explore the geometries, electronic and magnetic properties of Mn-C 6 N 6 with adsorbed atoms and molecules. The Mn-C 6 N 6 with adsorbed O atom and O 2 molecule systems shows half-metallic character whereas the remaining systems preserve their semiconducting property. The total magnetic moment 1 arXiv:1703.06466v1 [cond-mat.mtrl-sci] per unit cell in most of the systems is found to reduce as compared to that of the Mn-C 6 N 6 sheet. The reduction in magnetic moment can be related to the strong interactions among the Mn atom and the surrounding atoms which lead to the formation of low-spin configurations. Overall, our results indicate that the Mn-C 6 N 6 systems with and without adsorbed atoms and molecules can serve as potential candidates for future spintronics and catalysis applications.2

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Section: Introductionmentioning

confidence: 59%

Section: Introductionmentioning

confidence: 99%

Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations

et al. 2017

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“…By applying first-principles method based on density functional theory (DFT), Zhang et al [18] have confirmed the exotic magnetic behavior of TMs@g − CN system obtained in Ref. [19].…”

Section: Introductionmentioning

confidence: 70%

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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“…Currently there is an intense search for suitable substrates for transition metal (TM) atoms encapsulation [1], [2], [3]. The central concern in the encapsulation is to ensure that the substrate remains inert and strongly binds to the TM atoms.…”

Section: Introductionmentioning

confidence: 99%

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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Structural, electronic and magnetic properties of 3d transition metals embedded graphene-like carbon nitride sheet: A DFT + U study

Cited by 20 publications

References 30 publications

Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations

Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations

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

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

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