Effects of carbon doping on the electronic properties of boron nitride nanotubes: Tight binding calculation

Chegel, Raad

doi:10.1016/j.physe.2016.06.003

Cited by 25 publications

(3 citation statements)

References 41 publications

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“…According to previous studies [ 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 ], the existence of an external electric field (EF) impacts the geometric structure, substrate–adsorbate interaction, and electrical characteristics. Additionally, the electric field has a significant impact on key sensor properties such as the adsorption energy (E ads ), sensitivity, and recovery time (τ).…”

Section: Introductionmentioning

confidence: 99%

M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study

Al-Nadary,

Eid,

Badran

et al. 2023

Nanomaterials

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DFT and TD-DFT studies of B3LYP/6–31 g(d,p) with the D2 version of Grimme’s dispersion are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano-cages (M = K, Mn, or Cu atom). The energy gap for Be12O12 was 8.210 eV, while the M encapsulation decreased its value to 0.685–1.568 eV, whereas the adsorption of the CH2O gas decreased the Eg values for Be12O12 and CuBe12O12 to 4.983 and 0.876 eV and increased its values for KBe12O12 and MnBe12O12 to 1.286 and 1.516 eV, respectively. The M encapsulation enhanced the chemical adsorption of CH2O gas with the surface of Be12O12. The UV-vis spectrum of the Be12O12 nano-cage was dramatically affected by the M encapsulation as well as the adsorption of the CH2O gas. In addition, the adsorption energies and the electrical sensitivity of the Be12O12 as well as the MBe12O12 nano-cages to CH2O gas could be manipulated with an external electric field. Our results may be fruitful for utilizing Be12O12 as well as MBe12O12 nano-cages as candidate materials for removing and sensing formaldehyde gas.

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Section: Introductionmentioning

confidence: 99%

M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study

Al-Nadary,

Eid,

Badran

et al. 2023

Nanomaterials

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“…16 In BNNTs, the band gap is reduced due to substitution of B/N atoms by carbon atoms, and the doping effects of boron and nitrogensubstituted BNNTs are different. 17 Another type of BCN nanostructure is BN-C hybrids of nanoribbons, which are composed by GNRs embedded in BNNRs. BN-C hybrid nanoribbons have a stable honeycomb configuration 18 and can be synthesized by the CVD methods.…”

Section: Introductionmentioning

confidence: 99%

BN-C Hybrid Nanoribbons as Gas Sensors

Gilan

Chegel

2017

Journal of Elec Materi

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The effects of carbon monoxide (CO) and ammonia (NH 3 ) molecules adsorption on the various composites of boron nitride and graphene BN-C hybrid nanoribbons are investigated using the non-equilibrium Green's function (NEGF) technique based on density functional theory (DFT). The effects of adsorption with possible random configurations on the average of the density of states (DOS), transmission coefficient, and the current-voltage (I-V) characteristics are calculated. The results indicate that, by embedding armchair graphene nanoribbon (AGNR) with boron nitride nanoribbon (BNNR), the various electronic properties can be observed after gas molecule adsorption. The electronic structure and gap of hybrids system is modified due to gas adsorption, and the systems act like the n-type semiconductor by NH 3 molecule adsorption. The hybrid structures due to their tunable band gap are better candidates for gas detecting compared to the pristine BNNRs and AGNRs.

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“…Experimental measurements based on Cathodoluminescence method have estimated values from 5.3 to 5.4 eV [19,20]. Studying the effects of group IV elements on the electronic properties of BNNT's is an attractive subject that many workers have reported many of the structural and electronic properties for C, Si and Ge-doped BNNT in recent years [21][22][23][24][25][26][27][28][29][30][31][32]. However there are not any researches considering the effects of Sn and Pb.…”

Section: Introductionmentioning

confidence: 99%

First principles study of electronic and structural properties of single walled zigzag boron nitride nanotubes doped with the elements of group IV

Bahari

Jalalinejad²,

Bagheri

et al. 2017

Solid State Communications

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In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly modified and treated a dual manner by choosing B or N sites for dopant atoms. Formation energy calculation shows that B site doping is more stable than N site doping. Results also show that all dopants turn the pristine BNNT into a p-type semiconductor except for carbon-doped BNNT at B site.

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Effects of carbon doping on the electronic properties of boron nitride nanotubes: Tight binding calculation

Cited by 25 publications

References 41 publications

M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study

M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study

BN-C Hybrid Nanoribbons as Gas Sensors

First principles study of electronic and structural properties of single walled zigzag boron nitride nanotubes doped with the elements of group IV

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