Roles of nitrogen substitution and surface reconstruction in stabilizing nonpassivated single-layer diamond

Pakornchote, Teerachote; Ektarawong, Annop; Busayaporn, Wutthikrai; Pinsook, Udomsilp; Bovornratanaraks, Thiti

doi:10.1103/physrevb.102.075418

Cited by 17 publications

(30 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Despite that, their valence states are dominated by p z -orbital of C sf atoms for C 6 N 2 and C 5 N 3 , and p z -orbital of N sf atoms for C 4 N 4 . This is opposite to the diamane that its partial N-substituted phase, CNCN, has an opening band gap, while the p z -orbital of C sf also dominates the valence states [21]. Moreover, the lowest conduction state of C 4 N 4 is on a Γ-X path, and its highest valence state state is at Γ point.…”

Section: Electronic Property and Bondingmentioning

confidence: 73%

“…For the elastic constants corresponding to a direction that is perpendicular to the layer, z-positions of the top and bottom atoms were fixed during the atomic relaxation to constrain a c-parameter of the strained lattice, which is a distance between top and bottom atoms. Otherwise, the top and bottom atoms would be relaxed to new z-positions, yielding unintended strained lattice, which should be fixed to be 1% or 2% strains [21].…”

Section: Methodsmentioning

confidence: 99%

“…Thus, C 4 N 4 has an indirect band gap, while C 8 H 8 has a direct band gap. It is worth noting that N-substituted W-diamanes have no magnetism, while the CNCN phase has a tiny magnetization [21]. The magnetism occurs in 2D carbons when the 2D carbons are structurally distorted or defected, for example, hydrogenated graphene, 2D carbon nitrides that are porous structure, diamond surface with Pandey's reconstruction [24,[33][34][35][36][37].…”

Section: Electronic Property and Bondingmentioning

confidence: 99%

“…Lately, we have shown that the passivation of dangling bonds of the surficial C atoms is not the only method for stabilizing diamane. It can also be stabilized by substituting the N atom, which has one electron more than C atoms on its surfaces [21]. The remaining electrons that form lone electron pairs behave like the passivation that stabilizes the structure and opens a band gap.…”

Section: Introductionmentioning

confidence: 99%

“…The remaining electrons that form lone electron pairs behave like the passivation that stabilizes the structure and opens a band gap. Moreover, the surface reconstruction that occurs on the outermost layer to have a particular structure can promote the stabilization of the sp 3 structure of the 2D carbon [21][22][23]. Beneficially, the reconstructing surface also enhances a magnetism of the structure, which is typically absent in diamane [21,24].…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Pakornchote

Ektarawong

Pinsook

et al. 2021

Self Cite

View full text Add to dashboard Cite

One type of two-dimensional diamonds that are derived from [111] direction, so-called diamane, has been previously shown to be stabilized by N-substitution, where the passivation of dangling bonds is no longer needed. In the present work, we theoretically demonstrated that another type of two-dimensional diamonds derived from [110] direction exhibiting a washboard conformation can also be stabilized by N-substitution. Three structural models of washboard-like carbon nitrides with compositions of C6N2, C5N3, and C4N4 are studied together with the fully hydrogenated washboard-like diamane (C8H4). The result shows that the band gap of this type structure is only open the dangling bonds that are entirely diminished through N-substitution. By increasing the N content, the C11 and C22 are softer and the C33 is stiffer where their bulk modulus are in the same order, which is approximately 550 GPa. When comparing with the hydrogenated phase, the N-substituted phases have higher elastic constants and bulk modulus, suggesting that they are possibly harder than the fully hydrogenated diamane.

show abstract

Section: Electronic Property and Bondingmentioning

confidence: 73%

Section: Methodsmentioning

confidence: 99%

Section: Electronic Property and Bondingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Pakornchote

Ektarawong

Pinsook

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

Structural, Electronic, and Mechanical Properties of 2D Oxidized Diamond (100) Nanofilms

Liu

Gong

Jia

et al. 2021

Advcd Theory and Sims

View full text Add to dashboard Cite

In this work, the structural, electronic, and mechanical properties of 2D atomically thick diamond (100) nanofilms with surface oxygen functionalization as a function of layer number (n) are investigated by first‐principles calculation. The phonon dispersion curves and ab‐initio molecular dynamics results prove the dynamical and thermal stabilities of the structures at n ≥ 6. The bandgaps of oxidized diamond nanofilms are independent of the layer number, attributed to the main contribution of surface atoms to conductance bands and valence bands near the Fermi energy. The Perdew–Burke–Ernzerhof (PBE) calculations with n from 6 to 22 show that the bandgaps of nanofilms with ether groups on both outmost sides (ether groups on one side and hydrogen functional groups on the other side) are in the region of 1.308–1.838 eV (1.803–1.884 eV). The bandgap values of nanofilms with methoxyacetone groups on both outmost sides (methoxyacetone groups on one side and hydrogen functional groups on the other side) localized in the region of 3.078–3.329 eV (3.135–3.302 eV), and the flat valence bands and conduction bands near the Fermi energy make the easy transition between direct to indirect bandgaps. The calculated elastic constants and acoustic velocities of nanofilms have a significantly parity‐dependent oscillatory phenomenon and increase with increasing film thickness. This work provides new ideas for fabricating 2D diamond‐based nanodevices (i.e., optoelectrical semiconductor devices, micro‐ and nano‐electro‐mechanical systems) with high performances applied in practical fields.

show abstract

Progress in Diamanes and Diamanoids Nanosystems for Emerging Technologies

et al. 2022

View full text Add to dashboard Cite

New materials are the backbone of their technology-driven modern civilization and at present carbon nanostructures are the leading candidates that have attracted huge research activities. Diamanes and diamanoids are the new nanoallotropes of sp 3 hybridized carbon which can be fabricated by proper functionalization, substitution, and via Birch reduction under controlled pressure using graphitic system as a precursor. These nanoallotropes exhibit outstanding electrical, thermal, optical, vibrational, and mechanical properties, which can be an asset for new technologies, especially for quantum devices, photonics, and space technologies. Moreover, the features like wide bandgap, tunable thermal conductivity, excellent thermal insulation, etc. make diamanes and diamanoids ideal candidates for nano-electrical devices, nano-resonators, optical waveguides, and the next generation thermal management systems. In this review, diamanes and diamanoids are discussed in detail in terms of its historical prospect, method of synthesis, structural features, broad properties, and cutting-edge applications. Additionally, the prospects of diamanes and diamanoids for new applications are carefully discussed. This review aims to provide a critical update with important ideas for a new generation of quantum devices based on diamanes and diamanoids which are going to be an important topic in the future of carbon nanotechnology.

show abstract

Roles of nitrogen substitution and surface reconstruction in stabilizing nonpassivated single-layer diamond

Cited by 17 publications

References 43 publications

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Structural, Electronic, and Mechanical Properties of 2D Oxidized Diamond (100) Nanofilms

Progress in Diamanes and Diamanoids Nanosystems for Emerging Technologies

Contact Info

Product

Resources

About