scholarly journals Coronene-Based Graphene Nanoribbons Insulated by Boron Nitride Nanotubes: Electronic Properties of the Hybrid Structure

ACS Omega ◽  
2018 ◽  
Vol 3 (10) ◽  
pp. 12930-12935
Author(s):  
Eduardo Gracia-Espino ◽  
Hamid Reza Barzegar ◽  
Alex Zettl
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Graphene Nanoribbons ◽  
Hybrid Structure ◽  
Boron Nitride Nanotubes

Formation and electronic properties of double-walled boron nitride nanotubes

2005 ◽  
Vol 134 (6) ◽  
pp. 397-402 ◽  
Author(s):  
Seung-Hoon Jhi ◽  
David J. Roundy ◽  
Steven G. Louie ◽  
Marvin L. Cohen
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Boron Nitride Nanotubes

Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM

2021 ◽  
Vol 99 (1) ◽  
pp. 51-62
Author(s):  
Mohsen Doust Mohammadi ◽  
Hewa Y. Abdullah
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Boron Nitride Nanotubes ◽  
Basis Set ◽  
Total Density ◽  
Electron Configuration ◽  
Gas Molecule

In the present investigation, the feasibility of detecting the 1-chloro-1,2,2,2-tetrafluoroethane gas molecule on the outer surface of pristine single-walled boron nitride nanotube, as well as its aluminium- and gallium-doped structures, was carefully evaluated. For achieving this goal, a periodic boundary condition density functional theory level of study using both HSE06 and B3LYP-D3 functionals together with a 6-311G(d) basis set has been used. Subsequently, the CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital and quantum theory of atoms in molecules were implemented by using the HSE06/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of state, the Wiberg bond index, natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses show that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong chemical adsorption. Between the doped nanotubes, aluminium-doped nanotube has very high adsorption energy compared with gallium. Generally, it was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO–LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors.

Field emission and strain engineering of electronic properties in boron nitride nanotubes

2012 ◽  
Vol 23 (10) ◽  
pp. 105702 ◽  
Author(s):  
Hessam M Ghassemi ◽  
Chee Hui Lee ◽  
Yoke Khin Yap ◽  
Reza S Yassar
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Field Emission ◽  
Strain Engineering ◽  
Boron Nitride Nanotubes

Structural and electronic properties of sulphur-doped boron nitride nanotubes

2012 ◽  
Vol 152 (9) ◽  
pp. 802-805 ◽  
Author(s):  
Sheetal Sharma ◽  
Pooja Rani ◽  
A.S. Verma ◽  
V.K. Jindal
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Boron Nitride Nanotubes ◽  
Structural And Electronic Properties

Variation of the electronic properties of zigzag boron nitride nanotubes by Al-doping: a DFT study

2016 ◽  
Vol 114 (20) ◽  
pp. 2936-2943 ◽  
Author(s):  
Zahra Tavangar ◽  
Masood Hamadanian ◽  
Hadi Basharnavaz
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Boron Nitride Nanotubes ◽  
Dft Study ◽  
Al Doping
Sign in / Sign up

Export Citation Format

Share Document