Electronic and structural properties of Au-doped zigzag boron nitride nanotubes: A DFT study

Bagheri, Mosahhar; Bahari, Ali; Amiri, Masoud; Dehbandi, Behnam

doi:10.1016/j.ssc.2014.02.027

Cited by 9 publications

(6 citation statements)

References 30 publications

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“…4 (a)). This value for HOMO-LUMO gap is in excellent agreement with experimental results [15,42,43]. A point to be mentioned here is that most DFT studies are based on Local Density Approximation (LDA) and Generalized Gradient Approximations (GGA) functionals that are well-known to underestimate HOMO-LUMO gaps, in particular for semiconductors.…”

Section: Resultssupporting

confidence: 88%

“…4 (f)) which can be understood as follows: when Pb is substituted at B site, the induced energy level, with an energy level of -6.31 eV, lies on top of the valence band, causing the top of valance band to be partially filled, and therefore changing the insulator behavior of pristine BNNT to p-type semiconducting behavior with a reduced band gap of 5.33 eV and results in a charge transfer of 0.67e from tube to the Pb impurity. Similar theoretical study on the effects of gold doping have reported similar behavior to Pb B case [15]. For Pb substitution at N site (Pb N ), an in-gap energy level appears in the pristine gap, with energy of -3.94 eV ( fig.…”

Section: Resultssupporting

confidence: 72%

“…The formation energy for X doped is calculated using total energy calculations as the following equation [15,40]. [ ] T E NT is the total energy of the pristine system.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The formation energy for X doped is calculated using total energy calculations as the following equation [15,40].…”

Section: Computational Detailsmentioning

confidence: 99%

“…The Band gap of BNNTs was measured theoretically and experimentally. Theoretical studies estimated its value to be around 4-6 eV [2,4,9,12,13,[15][16][17][18]. Experimental measurements based on Cathodoluminescence method have estimated values from 5.3 to 5.4 eV [19,20].…”

Section: Introductionmentioning

confidence: 99%

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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.

show abstract

Section: Resultssupporting

confidence: 88%

Section: Resultssupporting

confidence: 72%

“…The formation energy for X doped is calculated using total energy calculations as the following equation [15,40]. [ ] T E NT is the total energy of the pristine system.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The formation energy for X doped is calculated using total energy calculations as the following equation [15,40].…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

Self Cite

View full text Add to dashboard Cite

show abstract

Sliding Memristor in Parallel‐Stacked Hexagonal Boron Nitride

Du,

Yang,

Gao

et al. 2024

Advanced Materials

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Sliding ferroelectricity in 2D materials, arising from interlayer sliding‐induced interlayer hybridization and charge redistribution at the van der Waals interface, offers a means to manipulate spontaneous polarization at the atomic scale through various methods such as stacking order, interfacial contact, and electric field. However, the practical application of extending 2D sliding ferroelectricity remains challenging due to the contentious mechanisms and the complex device structures required for ferroelectric switching. Here, a sliding memristor based on a graphene/parallel‐stacked hexagonal boron nitride/graphene tunneling device, featuring a stable memristive hysteresis induced by interfacial polarizations and barrier height modulations, is presented. As the tunneling current density increases, the memristive window broadens, achieving an on/off ratio of ≈103 and 2 order decrease of the trigger current density, attributed to the interlayer migration of positively charged boron ions and the formation of conductive filaments, as supported by the theoretical calculations. The findings open a path for exploring the sliding memristor via a tunneling device and bridge the gap between sliding ferroelectricity and memory applications.

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Structural, magnetic, and electronic properties and stability of 3d-TM substituted single-walled zigzag BNNTs: A density functional theory study

Jalalinejad

Yeganegy

Farokhzad

et al. 2021

Computational Condensed Matter

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Electronic and structural properties of Au-doped zigzag boron nitride nanotubes: A DFT study

Cited by 9 publications

References 30 publications

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

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

Sliding Memristor in Parallel‐Stacked Hexagonal Boron Nitride

Structural, magnetic, and electronic properties and stability of 3d-TM substituted single-walled zigzag BNNTs: A density functional theory study

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