A first principles study of the optical properties of BxCy single wall nanotubes

Jana, Debnarayan; Chen, Li‐Chyong; Chen, Chun-Wei; Chattopadhyay, Surojit; Chen, Kuei‐Hsien

doi:10.1016/j.carbon.2007.03.024

Cited by 40 publications

(12 citation statements)

References 38 publications

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“…Boron (B) and nitrogen (N) have been the natural choice for functionalization in the hexagonal network of C atoms. In fact it has been shown B and N alloying (doping) significantly alters the electronic, optical and electrochemical properties of carbon nanotubes [12][13][14]. Since last few years there are several reports [15,16] of boron and nitrogen doped graphene.…”

Section: Introductionmentioning

confidence: 98%

Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen

Nath

Sanyal

Jana

2014

Physica E: Low-dimensional Systems and Nanostructures

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Section: Introductionmentioning

confidence: 98%

Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen

Nath

Sanyal

Jana

2014

Physica E: Low-dimensional Systems and Nanostructures

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“…The last three quantities are however experimentally accessible. An extensive thorough account of the numerical computation dealing with B-alloyed system has been described in our earlier work [26][27][28].…”

Section: Methodsmentioning

confidence: 99%

A Comparative Study of Optical Anisotropies of BC₃ and B₃C Systems by Density Functional Theory

Jana

Chen

et al. 2011

ISRN Nanotechnology

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The optical properties of (8,0) BC 3 and B 3 C single-wall carbon nanotubes (SWCNTs) are computed using ab initio density functional theory (DFT). The electronic band structure reveals that the Fermi energy of B 3 C system is reduced compared to BC 3 . The static dielectric constant in the long wavelength limit for B 3 C system is 9 times larger than that of BC 3 in unpolarized electromagnetic field. Within 10 eV frequency (energy) range, the absorption coefficient of B 3 C is higher compared to BC 3 , while, above 10 eV, it is less than that of BC 3 . In parallel polarization, the peak of the loss function for B 3 C is shifted to higher frequency (energy) region with significantly six orders of magnitude compared to BC 3 system. The analysis of this study indicates that the optical anisotropies can be gained easily in these boron-doped systems by appropriately choosing the direction of the polarization of the electromagnetic field. Besides, the results of the loss functions may throw some light on the nature of collective excitations of these two systems.

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“…All the energies shown in this diagram have been measured with respect to the Fermi energy. For pure (8, 0) we found [48] a Fermi energy 6.028 eV with a band gap at the point (the most symmetrical point in the BZ) at 0.48 eV (the energy cut-off used in the above calculation was 470 eV). The Fermi energy for CN nanotubes turns out to be 7.22 eV.…”

Section: Study Of Band Structure Of the C X N Y Systemmentioning

confidence: 81%

First principles calculations of the optical properties of C_xN_ysingle walled nanotubes

et al. 2009

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The optical properties of (8, 0) single walled carbon nanotubes alloyed with nitrogen (N) have been examined using relaxed carbon-carbon (C-C) bond length ab initio density functional theory (DFT) calculations in the long wavelength limit. The maximum value of the absorption coefficient is shown to depend strongly on the concentration of N in a non-linear way as well as on the direction of polarization. The reflectivity at normal incidence vanishes at some unique concentration of N. It is also observed that the peak of the loss function (in parallel polarization and unpolarized cases) shifts to a higher frequency indicating the enhanced metallic character. The observed variation of the plasma resonance frequencies with N concentration indicates the existence of a unique maximum for parallel polarization and a step function like behavior for the unpolarized situation with concentration.

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A first principles study of the optical properties of BxCy single wall nanotubes

Cited by 40 publications

References 38 publications

Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen

Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen

A Comparative Study of Optical Anisotropies of BC₃ and B₃C Systems by Density Functional Theory

First principles calculations of the optical properties of C_xN_ysingle walled nanotubes

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A first principles study of the optical properties of BxCy single wall nanotubes

Cited by 40 publications

References 38 publications

Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen

Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen

A Comparative Study of Optical Anisotropies of BC3 and B3C Systems by Density Functional Theory

First principles calculations of the optical properties of CxNysingle walled nanotubes

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A Comparative Study of Optical Anisotropies of BC₃ and B₃C Systems by Density Functional Theory

First principles calculations of the optical properties of C_xN_ysingle walled nanotubes