Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C<sub>3</sub>N

Makaremi, Meysam; Mortazavi, Bohayra; Singh, Chandra Veer

doi:10.1021/acs.jpcc.7b04511

Cited by 123 publications

(96 citation statements)

References 45 publications

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“…The C 3 N is a p-type semiconductor with indirect band gap so that maximum of valance band (VBM) is located in M (1/2, 0, 0) and minimum of conduction band (CBM) is located in Γ point. The obtained band gap is 0.4eV which is consistent with previous calculation based on GGA approximation and experimental investigations 18,31 . The C 3 N sheet can be considered as a p-type semiconductor because the VBM is located near the Fermi level.…”

Section: Simulation Methods and Formalismsupporting

confidence: 92%

Polyaniline (C3N) nanoribbons: Magnetic metal, semiconductor, and half-metal

Tagani

Vishkayi

2018

Journal of Applied Physics

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Two-dimensional polyaniline sheet has been recently synthesized and found that it is a semiconductor with indirect band gap. Polyaniline nanoribbons decomposed from two-dimensional polyaniline sheet (C 3 N sheet) are investigated using density functional theory. The existence of nitrogen atoms in the edge of the ribbons increases stability and magnetization of the ribbons and make them different from graphene nanoribbons. Unsaturated nanoribbons are magnetic metals so that armchair C 3 N nanoribbons are gap-less spin semiconductors in the antiferromagnetic state and half-metals in the ferromagnetic state. A transition from metal to semiconductor is observed in the armchair C 3 N nanoribbons when the edge atoms are passivated by hydrogen. The band gap of hydrogen saturated armchair C 3 N nanoribbons can be controlled using an external transverse electric field so that its magnitude is dependent on the direction of the electric field. Being metal or semiconductor in hydrogen saturated zigzag C 3 N nanoribbons is strongly dependent on the edge atoms so that just ribbons having nitrogen atoms in both edges are semiconductor. An external electric field cannot induce any spin polarization in the zigzag nanoribbons which is in contrast with what was observed in zigzag graphene nanoribbons.

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Section: Simulation Methods and Formalismsupporting

confidence: 92%

Polyaniline (C3N) nanoribbons: Magnetic metal, semiconductor, and half-metal

Tagani

Vishkayi

2018

Journal of Applied Physics

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“…The calculated lattice constant of C 3 N is 4.861Å, which agrees closely with the experimental value of 4.75 Å. [71,73,75,86] The total and difference charge densities are also shown in Figure 1a. [71,73,75,86] The total and difference charge densities are also shown in Figure 1a.…”

Section: Structure and Electronic Properties Of C 3 Nsupporting

confidence: 83%

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Bafekry

Stampfl

Shayesteh

et al. 2019

Adv Elect Materials

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interest in its practical application has given rise to research efforts toward investigations, both theoretical/computational and experimental/synthesis into how a band gap can be introduced. [16][17][18][19] Functionalization with oxygen atoms, [20] fluorine atoms, [21,22] and hydrogen atoms [23][24][25][26][27] alters the properties of graphene and, in some cases, causes a transition to a different kind of material: For example, full hydrogenation (a graphene layer with full coverage of hydrogen on each side) leads to a nonmagnetic, direct wide-gap semiconductor, as predicted by Sofo et al. [28] from ab initio calculations, which was demonstrated experimentally by Elias et al. [29] 2 years later. Semi-hydrogenation (full coverage of hydrogen on one side), on the other hand, as predicted by Zhou et al., [30] produces the ferromagnetic, indirect narrow-gap semiconductor graphone. The predicted transition from graphene to graphone and graphane with increasing hydrogen coverage, demonstrates the decisive role of adsorbed hydrogen for determining the properties of the resulting graphene derivate. Inducing a magnetic moment in the structure is particularly important for graphene-based spintronics. [31,32] A number of studies have reported that hydrogenated graphene is magnetic for certain degrees of hydrogenation. [14,[33][34][35][36] Optical spectra could be an effective approach for studying the exchange-split electronic band structure of magnetic hydrogenated graphene, and enable the determination of whether the ground state of hydrogenated graphene is magnetic. Functionalization by adsorbed atoms can to tune the atomic, electronic, and magnetic structure of 2DMs; in particular, hydrogenation. [37][38][39][40][41] By chemically modifying C 3 N to its fully hydrogenated form (FH) C 3 N, each C or N atom will have an extra nonbonding electron. Thus, fully hydrogenated C 3 N may be expected to have similar properties to graphene, silicene, or germanene, and become a Dirac material. [42,43] 2D polyaniline (C 3 N) has recently been synthesized [44] and may find numerous potential applications such as in solar cell devices, [45] gas sensors, [46][47][48][49][50] catalysts, [51] transistors, [52,53] energy storage, [52] and other applications. [54][55][56] Theoretical studies have been performed for C 3 N including heterostructures, [57,58] effect of external fields such as strain and electric field, [59][60][61] thermal transport and mechanical properties, [62][63][64][65] doping and vacancy defects, [66,67] layer thickness, [68] edge states, [69] and magnetism. [70] 2D polyaniline, C 3 N, is of recent high interest due to its unusual properties and potential use in various technological applications. In this work, through systematic first-principles calculations, the atomic, electronic, and magnetic structure of C 3 N and the changes induced due to functionalization by the adsorption of hydrogen, oxygen, and fluorine, for different coverages and sites, as well as on formation of nanoribbons including the effect of ads...

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“…"nodal-cylinder", in the whole Brillouin zone (BZ) along k z direction for AA-stacking C 9 N 4 . Our results open an avenue for the design of both 2D NLSM and functional covalent organic frameworks 5.…”

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confidence: 80%

Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network

et al. 2018

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Carbon nitride compounds have emerged recently as a prominent member of 2D materials beyond graphene. The experimental realizations of 2D graphitic carbon nitride g-C 3 N 4 , nitrogenated holey grahpene C 2 N, polyaniline C 3 N have shown their promising potential in energy and environmental applications. In this work, we predict a new type of carbon nitride network with a C 9 N 4 stoichiometry from first principle calculations. Unlike common C-N compounds and covalent organic frameworks (COFs), which are typically insulating, surprisingly C 9 N 4 is found to be a 2D nodal-line semimetal (NLSM). The nodal line in C 9 N 4 forms a closed ring centered at  point, which originates from the p z orbitals of both C and N. The linear crossing happens right at Fermi level contributed by two sets of dispersive Kagome 2 and Dirac bands, which is robust due to negligible spin-orbital-coupling (SOC) in C and N. Besides, it is revealed that the formation of nodal ring is of accidental band degeneracy in nature induced by the chemical potential difference of C and N, as validated by a single orbital tight-binding model, rather than protected by crystal in-plane mirror symmetry or band topology. Interestingly, a new structure of nodal line, i.e., nodal-cylinder, is found in momentum space for AA-stacking C 9 N 4 . Our results imply possible functionalization for a novel metal-free C-N covalent network with interesting semimetallic properties.

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Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C₃N

Cited by 123 publications

References 45 publications

Polyaniline (C3N) nanoribbons: Magnetic metal, semiconductor, and half-metal

Polyaniline (C3N) nanoribbons: Magnetic metal, semiconductor, and half-metal

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network

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Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N

Cited by 123 publications

References 45 publications

Polyaniline (C3N) nanoribbons: Magnetic metal, semiconductor, and half-metal

Polyaniline (C3N) nanoribbons: Magnetic metal, semiconductor, and half-metal

Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation

Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network

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Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C₃N

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation