Energetic Stabilities, Structural and Electronic Properties of Monolayer Graphene Doped with Boron and Nitrogen Atoms

Varghese, Seba Sara; Swaminathan, S.; Singh, Krishna Kumar; Mittal, Vikas

doi:10.3390/electronics5040091

Cited by 20 publications

(7 citation statements)

References 53 publications

(101 reference statements)

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“…Our numerical results are in agreement with previous theoretical calculations by the first-principles method. [34][35][36] The prediction of the dopant-and concentration-dependent band structures in doped graphene should be useful for technological applications.…”

Section: Resultsmentioning

confidence: 99%

Magneto-transport properties of B-, Si- and N-doped graphene

Shih

Gumbs

et al. 2020

Carbon

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The effect due to doping by B, Si, N on the magneto-transport properties of graphene is investigated using the generalized tight-binding model in conjunction with the Kubo formula. The crucial electronic and transport properties are greatly diversified by the type of dopant and doping concentration. The contribution from the guest atoms may open a band gap, thereby giving rise to the rich Landau level energy spectra and consequently the unique quantum Hall conductivity. The Fermi energy-dependent quantum Hall effect appears as a step structure having both integer and half-integer plateaus. Doping leads to the occurrence of zero conductivity, unlike the plateau sequence for pristine graphene. The predicted dopant-and concentration-enriched quantum Hall effect for doped graphene should provide useful information for magneto-transport measurements and possible technological applications as well as metrology.

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Section: Resultsmentioning

confidence: 99%

Magneto-transport properties of B-, Si- and N-doped graphene

Shih

Gumbs

et al. 2020

Carbon

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“…Cohesive energy is defined as the amount of energy to break something up into single atoms. The energetic stability of the systems [65] is specified by the values of E coh and the lesser the E coh value, the more stable the system is [66]. The variation of E coh for the adsorbed clusters has shown in Fig.…”

Section: Hosted Filementioning

confidence: 99%

DFT Study on the Structural, Opto-electronic Properties

Nishat

Hossain

et al. 2020

Preprint

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For the past decades, experiment like photoelectron spectroscopy and computational studies have demonstrated that highly coordinated transition metal centered boron nanoclusters favor planar or quasi-planar type structures, which could be potential building blocks for designing better nanostructure with tailored properties. In this paper, we have studied geometrical structures, electronic, optical and magnetic properties of the gas-phase Zn centered small boron clusters (n = 6-8) by employing density functional theory (DFT) and time dependent (TD) DFT calculations with B3LYP hybrid exchange-correlation functional. Two global minimum structures containing pyramidal and bi-pyramidal shaped ZnBm and Zn 2 Bm clusters shows symmetrical cyclic motif. The adsorption energy, ionization potential and molecular orbital analysis revealed that Zn is chemically adsorbed on the boron clusters occupying the hollow site and inverse sandwich bi-pyramidal (Zn 2 Bm) clusters are relatively more stable compared to singly doped boron nanoclusters. Vibrational modes are calculated to validate the true minima nature of the optimize structures which possesses no imaginary frequencies. All the pyramidal and bi-pyramidal clusters are optically active and show blue shifts in our calculated absorption spectra. The DFT computations indicate spin polarization in the pristine B7 cluster which induces strong ferromagnetism in pristine and adsorbed B7 clusters.

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“…To discuss the stability of each structure, the cohesive energy is calculated. The cohesive energy per atom, E coh , is defined as the difference between the energy of the structure and sum of the energies of the isolated atoms [28][29][30][31]. The cohesive energy of pristine graphyne sheets is defined as:…”

Section: Computational Detailsmentioning

confidence: 99%

Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

et al. 2019

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The effect of BN nanodots with hexagonal shape on the electronic properties of α-and β-graphyne sheets is investigated. The structural and electronic properties of α-and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α-and β-graphyne sheets. It means BN nanodots change α-and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α-and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α-and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.

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Energetic Stabilities, Structural and Electronic Properties of Monolayer Graphene Doped with Boron and Nitrogen Atoms

Cited by 20 publications

References 53 publications

Magneto-transport properties of B-, Si- and N-doped graphene

Magneto-transport properties of B-, Si- and N-doped graphene

DFT Study on the Structural, Opto-electronic Properties

Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

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