Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales’ defects: an ab-initio real space approach

Datta, Sujoy; Sadhukhan, Banasree; Chaudhuri, Chhanda Basu; Chakrabarty, Sephali; Mookerjee, Abhijit

doi:10.1007/s12648-016-0922-x

Cited by 5 publications

(3 citation statements)

References 45 publications

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“…Theoretically, GeC structure have been seen to open up the band-gap by 2.19 eV (direct) using PBE [224,225]. This semiconducting GeC turns into metal by introducing a carbon vacancy and semimetallic due to Ge vacancy, whereas, the extended SW defect is capable of tuning the gap only [226,227]. The single layer g-GeC exhibits electrocatalytic behaviour originating due to charge redistribution.…”

Section: Siligraphene and Germagraphenementioning

confidence: 99%

Emerging properties of carbon based 2D material beyond graphene

Jana

Bandyopadhyay

Datta

et al. 2021

J. Phys.: Condens. Matter

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Graphene turns out to be the pioneering material for setting up boulevard to a new zoo of recently proposed carbon based novel two dimensional (2D) analogues. It is evident that their electronic, optical and other related properties are utterly different from that of graphene because of the distinct intriguing morphology. For instance, the revolutionary emergence of Dirac cones in graphene is particularly hard to find in most of the other 2D materials. As a consequence the crystal symmetries indeed act as a major role for predicting electronic band structure. Since tight binding calculations have become an indispensable tool in electronic band structure calculation, we indicate the implication of such method in graphene’s allotropes beyond hexagonal symmetry. It is to be noted that some of these graphene allotropes successfully overcome the inherent drawback of the zero band gap nature of graphene. As a result, these 2D nanomaterials exhibit great potential in a broad spectrum of applications, viz nanoelectronics, nanooptics, gas sensors, gas storages, catalysis, and other specific applications. The miniaturization of high performance graphene allotrope based gas sensors to microscopic or even nanosized range has also been critically discussed. In addition, various optical properties like the dielectric functions, optical conductivity, electron energy loss spectra reveal that these systems can be used in opto-electronic devices. Nonetheless, the honeycomb lattice of graphene is not superconducting. However, it is proposed that the tetragonal form of graphene can be intruded to form new hybrid 2D materials to achieve novel superconducting device at attainable conditions. These dynamic experimental prospects demand further functionalization of these systems to enhance the efficiency and the field of multifunctionality. This topical review aims to highlight the latest advances in carbon based 2D materials beyond graphene from the basic theoretical as well as future application perspectives.

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Section: Siligraphene and Germagraphenementioning

confidence: 99%

Emerging properties of carbon based 2D material beyond graphene

Jana

Bandyopadhyay

Datta

et al. 2021

J. Phys.: Condens. Matter

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“…As a result, opening up the band-gap of graphene and other planar zero-gap materials has been considered to be the top-most priority in semiconductor engineering. It has been seen earlier that introducing defects in graphene or graphene-nanotubes has a large influence on their electronic properties [5][6][7][8][9][10] .…”

Section: Introductionmentioning

confidence: 99%

Electronic structural critique of interesting thermal and optical properties of C₁₇Ge germagraphene

Datta

Jana

2020

Phys. Chem. Chem. Phys.

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DATE:In this communication, we report a theoretical attempt to understand the involvement of electronic structure in determination of optical and thermal properties of C 17 Ge germagraphene, a buckled two dimensional material. The structure is found to be a direct bandgap semiconductor with low carrier effective mass. Our study has revealed the effect of spin-orbit coupling on the band structure and in appearance of spin Hall current in the material. A selectively high blue to ultraviolet light absorption and a refractive index comparable to flint glass open up the possible applicability of this material for optical devices. From electronic structural point of view, we investigate the reason behind its moderately high Seebeck coefficient and power factor comparable to traditional thermoelectric materials. Besides its narrow bandgap, relatively smaller work function of C 17 Ge (4.361 eV ) than graphene (4.390 eV ) and germanene (4.682 eV ) assures more easily removal of electron from the surface. This material is turned out to be an excellent alternative for futuristic semiconductor application from optical to thermal device regime.

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“…As a result, opening up the band-gap of graphene and other graphenic zero-gap materials has been considered to be the top-most priority in semiconductor engineering. It has been seen earlier that introducing defects in graphene or graphene-nanotubes has a large influence on their electronic properties [5][6][7][8][9][10][11] .…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of Germagraphene, a direct band-gap semiconductor

Datta,

Jana,

Chaudhuri

et al. 2019

Preprint

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In this communication, we report a theoretical attempt to understand the electronic and optical properties of germagraphene, a two-dimensional graphene analogue. We study two different structures, C17Ge and C16Ge. In the C17Ge structure, a germanium atom replaces a carbon atom while in C16Ge structure, a carbon-carbon bond is replaced by a single germanium atom. These two types of doping have been experimentally made possible by Tripathi et al. [ACS Nano (2018) 1254641-4647]. We find that C16Ge has a planar structure, whereas, the Ge atom in C17Ge settles in an out-of-the plane position, resulting in a buckled structure. Due to Ge doping, the band-gaps open up in both. The 1.227 eV direct gap of C17Ge is ideal for effective light absorbance and optoelectronic devices. Further study of optical properties supports this claim as well.

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Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales’ defects: an ab-initio real space approach

Cited by 5 publications

References 45 publications

Emerging properties of carbon based 2D material beyond graphene

Emerging properties of carbon based 2D material beyond graphene

Electronic structural critique of interesting thermal and optical properties of C₁₇Ge germagraphene

Electronic and optical properties of Germagraphene, a direct band-gap semiconductor

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Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales’ defects: an ab-initio real space approach

Cited by 5 publications

References 45 publications

Emerging properties of carbon based 2D material beyond graphene

Emerging properties of carbon based 2D material beyond graphene

Electronic structural critique of interesting thermal and optical properties of C17Ge germagraphene

Electronic and optical properties of Germagraphene, a direct band-gap semiconductor

Contact Info

Product

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Electronic structural critique of interesting thermal and optical properties of C₁₇Ge germagraphene