Nanotube C–BN heterostructures: electronic properties

Чернозатонский, Л. А.; Gal’pern, E. G.; Станкевич, И. В.; Shimkus, Ya.K.

doi:10.1016/s0008-6223(98)00194-8

Cited by 25 publications

(12 citation statements)

References 7 publications

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“…Compared with CNTs, BNNTs are semiconducting with an uniform wide energy gap [14], and their electronic properties are independent of the tube chirality and diameter [15]. Also, the boron nitride nanotubes (BNNTs) do not react with molten metals, and have higher oxidation resistance than CNTs [16] [17]. By joining two NTs with same diameter and different materials, the heterojunction can be obtained [11] [18].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of CO, CO2, NO and NO2 on Carbon Boron Nitride Hetero Junction: DFT Study

El-Barbary¹,

Eid²,

Kamel³

et al. 2015

JSEMAT

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The adsorption of CO, CO2, NO and CO2 gas molecules on different diameters and chiralities of carbon nanotube-boron nitride nanotube (CNT-BNNT) heterojunctions is investigated, applying the density functional theory and using basis set 6 -31 g (d,p). The energetic, electronic properties and surface reactivity have been discussed. We found that the best CNT-BNNT heterojunctions for adsorbing the CO, NO, CO2 and NO2 gas molecules is (5,0) CNT-BNNT heterojunction through forming C-N bonds with adsorption energy of −0.26, −0.41 eV, −0.33 and −0.63 eV, respectively. Also, the adsorption of CO, NO, CO2 and NO2 gas molecules on (5,5) and (6,6) CNT-BNNT heterojunctions does not affect the electronic character of the CNT-BNNT heterojunctions, however the adsorption of NO and NO2 gas molecules on (5,0) and (9,0)CNT-BNNT heterojunctions in case of forming C-B bonds increases the band gaps to 1.21 eV and 1.52 eV, respectively. In addition, it is reported that the values of dipole moment for armchair (5,5) and (6,6) CNT-BNNT heterojunctions are not affected by gas adsorption. Also, for the zig-zag (5,0) and (9,0) CNT-BNNT heterojunctions, the values of dipole moment increase through forming C-N bonds and decrease through forming C-B bonds. In addition, it is reported that the highest dipole moment is obtained for (9,0) CNT-BNNT heterojunctions. Therefore, the zig-zag CNT-BNNT heterojunctions can be selected as good candidate for gas sensors.

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Section: Introductionmentioning

confidence: 99%

Adsorption of CO, CO2, NO and NO2 on Carbon Boron Nitride Hetero Junction: DFT Study

El-Barbary¹,

Eid²,

Kamel³

et al. 2015

JSEMAT

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“…These promising properties of BNNTs generate a large number of important potential applications including energy storage, electronic devices, and new composite materials. The uniformity of electronic properties and relative chemical inertness of BNNTs are the key advantages for their application in nano-electronic technology [1][2][3][4][5][6][7].…”

Section: Introductionmentioning

confidence: 99%

First principle electric field response of single-walled boron nitride nanotube: a case study of zigzag (4,0) model

Farmanzadeh

Ghazanfary

2009

Struct Chem

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Structural and electrical responses of the (4,0) zigzag model of single-walled boron nitride (BN) nanotube (NT) (with edges terminated by H atoms) have been investigated under the external electric fields (parallel and transverse) with strengths 0-2.0 9 10 -2 a.u. using DFT-B3LYP/6-31G* method. Calculated electric dipole moment shows a significant change in the presence of the parallel and perpendicular external electric fields which result in much stronger interactions at higher electric field strengths. Natural bond orbital (NBO) atomic charges analysis shows that the separation of the center of the positive and the center of the negative electric charges of (4,0) zigzag BNNT increase with increase the applied parallel and transverse electric field strengths. The applied fields change the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and decrease the HOMO-LUMO gap (HLG) values. The calculated electronic spatial extent (ESE) showed small changes of \0.63% and \1.53% over the entire range of the applied parallel and perpendicular electric field strengths, respectively. Results of this study indicate that the properties of BNNTs can be controlled by applying the proper external electric field.Keywords Electric field effect Á Ab initio calculation Á DFT-B3LYP Á BN nanotube Electronic supplementary material The online version of this article (

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“…The conducting properties of these systems are strongly dependent on the mutual arrange ment of carbon atoms and pairs of B, N atoms. [134][135][136][137] Fullerenes in which a few pairs of C-C bonds are replaced by B-N bonds can form stable dimers and oli gomers linked by donor acceptor B-N bonds. Analysis of the results of quantum chemical calculations of vari ous conjugated hydrocarbon molecules, polyhedral car bon clusters, and their C-B-N analogs in which some (possibly, all) C-C bonds are replaced by B-N bonds showed that the total energies of the last mentioned sys tems usually are much lower than those of the initial hydrocarbon molecules or carbon clusters.…”

Section: Quantum Chemical Studies Of Fullerenes and Their Derivativesmentioning

confidence: 99%

Advances in fullerene chemistry

Станкевич

Sokolov

2004

Russ Chem Bull

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Nanotube C–BN heterostructures: electronic properties

Cited by 25 publications

References 7 publications

Adsorption of CO, CO<SUB>2</SUB>, NO and NO<SUB>2</SUB> on Carbon Boron Nitride Hetero Junction: DFT Study

Adsorption of CO, CO<SUB>2</SUB>, NO and NO<SUB>2</SUB> on Carbon Boron Nitride Hetero Junction: DFT Study

First principle electric field response of single-walled boron nitride nanotube: a case study of zigzag (4,0) model

Advances in fullerene chemistry

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Nanotube C–BN heterostructures: electronic properties

Cited by 25 publications

References 7 publications

Adsorption of CO, CO&lt;SUB&gt;2&lt;/SUB&gt;, NO and NO&lt;SUB&gt;2&lt;/SUB&gt; on Carbon Boron Nitride Hetero Junction: DFT Study

Adsorption of CO, CO&lt;SUB&gt;2&lt;/SUB&gt;, NO and NO&lt;SUB&gt;2&lt;/SUB&gt; on Carbon Boron Nitride Hetero Junction: DFT Study

First principle electric field response of single-walled boron nitride nanotube: a case study of zigzag (4,0) model

Advances in fullerene chemistry

Contact Info

Product

Resources

About

Adsorption of CO, CO<SUB>2</SUB>, NO and NO<SUB>2</SUB> on Carbon Boron Nitride Hetero Junction: DFT Study

Adsorption of CO, CO<SUB>2</SUB>, NO and NO<SUB>2</SUB> on Carbon Boron Nitride Hetero Junction: DFT Study