Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

scholarly journals Adsorption Properties of Oxygen onH-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory

2011 ◽  
Vol 8 (2) ◽  
pp. 609-614 ◽  
Author(s):  
Mohammad T. Baei ◽  
F. Kaveh ◽  
P. Torabi ◽  
S. Zahra Sayyad- Alangi
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Boron Nitride ◽  
Density Functional ◽  
Stable State ◽  
Adsorption Properties ◽  
Boron Nitride Nanotube ◽  
Vertical Orientation ◽  
Functional Theory ◽  
The Density Functional Theory

The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G*level of theory using gaussian 98 suites of program. physisorption of O2outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O2molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 Å and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O2adsorption on the electronic properties of BNNTs.

scholarly journals Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

2014 ◽  
Vol 2 (46) ◽  
pp. 10017-10030 ◽  
Author(s):  
Guiling Zhang ◽  
Sun Peng ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)2@CNT, Fe2(Cp)3@CNT, Fe(Cp)2@BNNT, and Fe2(Cp)3@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods.

scholarly journals The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables

2015 ◽  
Vol 3 (16) ◽  
pp. 4039-4049 ◽  
Author(s):  
Xiu Yan Liang ◽  
Guiling Zhang ◽  
Peng Sun ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function

The electronic structures and transport properties of prototype carbon nanotube (CNT) (10,10) and boron–nitride nanotube (BNNT) (10,10) nanocables, including (VBz)n@CNT and (VBz)n@BNNT (where Bz = C6H6), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

scholarly journals Reactivity of Atomically Functionalized C-Doped Boron Nitride Nanoribbons and Their Interaction with Organosulfur Compounds

Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 452
Author(s):  
Francisco Villanueva-Mejia ◽  
Pedro Navarro-Santos ◽  
Peter Rodríguez-Kessler ◽  
Rafael Herrera-Bucio ◽  
José Rivera
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Stable Solution ◽  
Electronic States ◽  
Organosulfur Compounds ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Carbon Doped ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

The electronic and reactivity properties of carbon doped (C-doped) boron nitride nanoribbons (BNNRs) as a function of the carbon concentration were investigated in the framework of the density functional theory within the generalized gradient approximation. We found that the main routes to stabilize energetically the C-doped BNNRs involve substituting boron atoms near the edges. However, the effect of doping on the electronic properties depends of the sublattice where the C atoms are located; for instance, negative doping (partial occupations of electronic states) is found replacing B atoms, whereas positive doping (partial inoccupation of electronic states) is found when replacing N atoms with respect to the pristine BNNRs. Independently of the even or odd number of dopants of the C-doped BNNRs studied in this work, the solutions of the Kohn Sham equations suggest that the most stable solution is the magnetic one. The reactivity of the C-doped BNNRs is inferred from results of the dual descriptor, and it turns out that the main electrophilic sites are located near the dopants along the C-doped BNNRs. The reactivity of these nanostructures is tested by calculating the interaction energy between undesirable organosulfur compounds present in oil fuels on the C-doped BNNRs, finding that organosulfur compounds prefer to interact over nanosurfaces with dopants substituted on the B sublattice of the C-doped BNNRs. Most importantly, the selective C doping on the BNNRs offers the opportunity to tune the properties of the BNNRs to fit novel technological applications.

scholarly journals INVESTIGATION OF NEW POLYMORPHIC VARIETIES OF BORON NITRIDE WITH DIAMOND-LIKE STRUCTURES

2020 ◽  
pp. 493-503
Author(s):  
Дмитрий Сергеевич Ряшенцев ◽  
Евгений Анатольевич Беленков
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Bulk Density ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Sublimation Energy ◽  
The Density Functional Theory

В работе проведено теоретическое исследование новых полиморфных разновидностей нитрида бора, имеющих алмазоподобные структуры. В результате расчетов методом теории функционала плотности в градиентном приближении была установлена возможность устойчивого существования четырех новых структурных разновидностей нитрида бора: BN - LA4, BN - LA5, BN - LA6 и BN - LA7 . Энергия сублимации новых BN фаз варьируется в диапазоне от 16,85 до 17,84 эВ/(BN), ширина запрещенной зоны - от 4,34 до 6,07 эВ. Объемная плотность BN полиморфов изменяется от 3,020 до 3,452 г/см. The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitride: BN - LA4, BN - LA5 , BN - LA6, and BN - LA7 was established. The sublimation energy of new BN phases varies in the range from 16,85 to 17,84 eV/(BN), the band gap is from 4,34 to 6,07 eV. The bulk density of BN polymorphs varies from 3,020 to 3,452 g/cm.

Vacancy-induced spin polarization in graphene and B–N nanoribbon heterojunctions

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 56429-56434 ◽  
Author(s):  
Xiaohui Jiang ◽  
Changfeng Fang ◽  
Dongqing Zou ◽  
Wenkai Zhao ◽  
Wen Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Transport Properties ◽  
Spin Polarization ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Boron Nitride Nanoribbons ◽  
Nonequilibrium Green's Functions

By using nonequilibrium Green's functions (NEGF) and density functional theory (DFT), we investigate the spin-separated electronic transport properties in heterojunctions constructed by zigzag graphene and boron nitride nanoribbons.

Mechanical and thermal properties of grain boundary in a planar heterostructure of graphene and hexagonal boron nitride

Nanoscale ◽  
2018 ◽  
Vol 10 (7) ◽  
pp. 3497-3508 ◽  
Author(s):  
Yinfeng Li ◽  
Anran Wei ◽  
Han Ye ◽  
Haimin Yao
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Thermal Properties ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Mechanical And Thermal Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamics Method

In this study, the mechanical and thermal properties of grain boundaries (GBs) in planar heterostructures of graphene and hexagonal boron nitride (h-BN) were studied using the molecular dynamics method in combination with the density functional theory and classical disclination theory.

Charge-controlled switchable methane adsorption on heteroatom-doped BNNSs

RSC Advances ◽  
2016 ◽  
Vol 6 (6) ◽  
pp. 5079-5088 ◽  
Author(s):  
Abdolvahab Seif ◽  
Khaled Azizi
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Dft Method ◽  
Methane Adsorption ◽  
Adsorption Behavior ◽  
Functional Theory ◽  
Boron Nitride Nanosheets ◽  
The Density Functional Theory ◽  
Si Doped

The adsorption behavior of methane (CH4) on neutral and charged states of Al-, C-, P- and Si-doped boron nitride nanosheets (BNNSs), is investigated using the density functional theory (DFT) method.

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