Ab-initio calculation of electronic and optical properties of nitrogen and boron doped graphene nanosheet

Nath, Prem; Chowdhury, Suman; Sanyal, Dirtha; Jana, Debnarayan

doi:10.1016/j.carbon.2014.02.064

Cited by 173 publications

(97 citation statements)

References 40 publications

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“…For this isomer the cohesive energy of the system is equal to 7.41 eV per atom which is the highest value among the isomers of Be-S co-doped systems we considered, thus the most stable. Analogously, this configuration shows conformity with the most stable configuration of nitrogen and boron co-doped graphene as cited by Nath et al 60 The detailed explanation of this favourable configuration has been provided in the immediate section. Bader charge analysis confirms that the valence charge of 1.56e from Be along with 0.20e from S is transferred to the carbon atoms in the system.…”

Section: Ob Isomer Of Be-s Co-doped Graphenesupporting

confidence: 79%

Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

et al. 2016

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First principles density functional theory (DFT) calculations have been performed to explore the stability, structural and electronic properties of Be and S codoped graphene sheets. The band-gap of graphene has been tuned by co-doping with beryllium and sulphur at different sites. The results show that by codoping graphene with Be and S, the band-gap increases from zero up to 0.58 eV depending on the doping sites. The cohesive and the formation energies of the systems were also determined. All the isomers formed by exploring different doping sites differ notably in stability, bond length and band-gap. Nevertheless, the planar structure of all the systems investigated was preserved even after geometry optimisation. Majority of the isomers that correspond to co-doping at non-equivalent sites favour higher band-gap opening, but lesser stability, than the other set of isomers with equivalent doping sites. Bader charge analysis was adopted to account for charges distribution in the systems. As a result of the difference in electronegativity among carbon atoms and the impurities, it was observed that electrons accumulation occurred more on the carbon atoms in the proximity of Be and S than at any other position in the graphitic systems investigated.

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Section: Ob Isomer Of Be-s Co-doped Graphenesupporting

confidence: 79%

Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

et al. 2016

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“…Considerable efforts have been made towards the analysis of the energy gap and transport modulation by doping graphene. [13][14][15][16] The dependence of the band structure on graphene doping in various positions 17 and the effect on ionization energies and electron affinities has been studied. 18,19 However, the chemical consequences of heteroatom substitutions in terms of the open-shell nature and stability of these polyaromatic compounds still remain unclear.…”

Section: Introductionmentioning

confidence: 99%

How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen

Pinheiro

Ferrão

Bettanin

et al. 2017

Phys. Chem. Chem. Phys.

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Acenes are fascinating polyaromatic compounds that combine impressive semiconductor properties with an open-shell character by varying their molecular sizes. However, the increasing chemical instabilities related to their biradicaloid structures pose a great challenge for synthetic chemistry. Modifying the p-bond topology through chemical doping allows modulation of the electronic properties of graphene-related materials. In spite of the practical importance of these techniques, remarkably little is known about the basic question -the extent of the radical character created or quenched thereby. In this work, we report a high-level computational study on two acene oligomers doubly-doped with boron and nitrogen, respectively. These calculations demonstrate precisely which the chemical route is in order to either quench or enhance the radical character. Moving the dopants from the terminal rings to the central ones leads to a remarkable variation in the biradicaloid character (and thereby also in the chemical stability). This effect is related to a p-charge transfer involving the dopants and the radical carbon centers at the zigzag edges. This study also provides specific guidelines for a rational design of large polyaromatic compounds with enhanced chemical stability.

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“…By combining these equations, we further obtain the relations 12) which also follow directly from the more general tensorial relation (3.46). In this context, we remark that the "generalized dielectric constant" ε r , which is often defined as (see e.g.…”

Section: Longitudinal and Transverse Response Functionsmentioning

confidence: 99%

Linear electromagnetic wave equations in materials

Starke¹,

Schober²

2017

Photonics and Nanostructures - Fundamentals and Applications

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Ab-initio calculation of electronic and optical properties of nitrogen and boron doped graphene nanosheet

Cited by 173 publications

References 40 publications

Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen

Linear electromagnetic wave equations in materials

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