Hybridization versus sublattice symmetry breaking in the band gap opening in graphene on Ni(111): A first-principles study

Nishidate, Kazume; Tanibayashi, Satoru; Matsukawa, Michiaki; Hasegawa, Masayuki

doi:10.1016/j.susc.2020.121651

Cited by 4 publications

(3 citation statements)

References 61 publications

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“…Its applicability in engineering thermal management, particularly in the context of electronic device heat dissipation, is noteworthy. , However, the inherent absence of a bandgap in graphene confines its utility in scenarios where optoelectronics, electronics, and high thermal conductivity intersect. To address this limitation, researchers have diligently explored various strategies aimed at introducing a bandgap, including doping, defects engineering, applying mechanical stress, , and so on . Regrettably, these approaches have yielded only modest bandgap openings in graphene, with some methods even jeopardizing the integrity of its lattice structure, , thereby resulting in compromised electronic properties and reduced heat transport efficiency.…”

Section: Introductionmentioning

confidence: 99%

Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)

Wang,

Gan,

Wei

et al. 2024

Langmuir

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Two-dimensional (2D) materials with a pentagonal structure have many unique physical properties and great potential for applications in electrical, thermal, and optical fields. In this paper, the intrinsic thermal transport properties of 2D pentagonal CX 2 (X = N, P, As, and Sb) are comparatively investigated. The results show that penta-CN 2 has a high thermal conductivity (302.7 W/mK), while penta-CP 2 , penta-CAs 2 , and penta-CSb 2 have relatively low thermal conductivities of 60.0, 36.9, and 11.8 W/mK, respectively. The main reason for the high thermal conductivity of penta-CN 2 is that the small atomic mass of the N atom is comparable to that of the C atom, resulting in a preferable pentagonal structure with stronger bonds and thus a higher phonon group velocity. The reduction in the thermal conductivity of the other three materials is mainly due to the gradually increased atomic mass from P to Sb, which reduces the phonon group velocity. In addition, the large atomic mass difference does not result in a huge enhancement of the anharmonicity or weakening of the phonon relaxation time. The present work is expected to deepen the understanding of the thermal transport of main group V 2D pentagonal carbons and pave the way for their future applications, also, providing ideas for finding potential thermal management materials.

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Section: Introductionmentioning

confidence: 99%

Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)

Wang,

Gan,

Wei

et al. 2024

Langmuir

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“…The metal substrate affects the electronic properties of the two-dimensional material. Thus, ab initio calculations showed that in graphene on a Ni (111) substrate, a band gap can open; the limiting value is ~400 meV [ 12 ]. Note that free-standing graphene has a zero-energy gap, while the silicene is a narrow-gap semiconductor with a 27 meV energy gap [ 13 ].…”

Section: Introductionmentioning

confidence: 99%

Electronic Properties and Structure of Silicene on Cu and Ni Substrates

Галашев

Vorob’ev

2022

Materials

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Silicene, together with copper or nickel, is the main component of electrodes for solar cells, lithium-ion batteries (LIB) and new-generation supercapacitors. The aim of this work was to study the electronic properties and geometric structure of “silicene–Ni” and “silicene–Cu” systems intended for use as LIB electrodes. The densities of electronic states, band structures, adhesion energies and interatomic distances in the silicene–(Cu, Ni) systems were determined by ab initio calculations. Silicene on a copper substrate exhibited temperature stability in the temperature range from 200 to 800 K, while on a nickel substrate, the structure of silicene was rearranged. Adsorption energies and bond lengths in the “silicene–Cu” system were calculated in the range of Li/Si ratios from 0.125 to 0.5. The formation of the Li2 isomer during the adsorption of lithium in a ratio to silicon of 0.375 and 0.5 was observed. Silicene was found to remain stable when placed on a copper substrate coated with a single layer of nickel. The charge redistribution caused by the addition of a nickel intermediate layer between silicene and a copper substrate was studied.

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“…Other authors' studies focused on tuning the band structure via the symmetry of the dopant atoms to the graphene surface and modifying the graphene positions concerning the substrate [19,20]. Studies involving fluorine, nitrogen, and oxygen have helped compare the different resulting properties obtained for each of them, although they have focused on a single value dopant concentration [21,22].…”

Section: Introductionmentioning

confidence: 99%

Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

Jiménez-González

Ramírez-de-Arellano

Magaña

2021

IJMS

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We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.02%, 1.39%, 2.00%, 3.12%, 5.55%, and 12.5% for the vacancies and doping. In the infrared and visible ranges for all cases, vacancies included, there is a substantial increment in the absorption and reflectivity concerning graphene. The most significant changes are for fluorine and oxygen at a concentration of 12.5%.

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Hybridization versus sublattice symmetry breaking in the band gap opening in graphene on Ni(111): A first-principles study

Cited by 4 publications

References 61 publications

Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)

Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)

Electronic Properties and Structure of Silicene on Cu and Ni Substrates

Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

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Hybridization versus sublattice symmetry breaking in the band gap opening in graphene on Ni(111): A first-principles study

Cited by 4 publications

References 61 publications

Thermal Transport in Pentagonal CX2 (X = N, P, As, and Sb)

Thermal Transport in Pentagonal CX2 (X = N, P, As, and Sb)

Electronic Properties and Structure of Silicene on Cu and Ni Substrates

Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

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Product

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Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)

Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)