Hydrogen adsorption on graphene, hexagonal boron nitride, and graphene-like boron nitride-carbon heterostructures: A comparative theoretical study

2018 ◽  
Vol 43 (2) ◽  
pp. 801-808 ◽  
Author(s):  
Igor K. Petrushenko ◽  
Konstantin B. Petrushenko
Keyword(s):  
Boron Nitride ◽  
Theoretical Study ◽  
Hydrogen Adsorption ◽  
Hexagonal Boron Nitride

Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer

2011 ◽  
Vol 112 (4) ◽  
pp. 664-667 ◽  
Author(s):  
M. V. Serzhantova ◽  
A. A. Kuzubov ◽  
A. S. Fedorov ◽  
P. O. Krasnov ◽  
F. N. Tomilin
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Theoretical Study ◽  
Hexagonal Boron Nitride

Revealing stable geometries and magic clusters of hexagonal boron nitride in the nucleation of chemical vapor deposition growth on Ni(111)/Cu(111) surfaces: a theoretical study

2020 ◽  
Vol 22 (7) ◽  
pp. 4023-4031 ◽  
Author(s):  
Hongxia Zhu ◽  
Xiaolei Zhao ◽  
Huanhuan Li ◽  
Ruiqi Zhao
Keyword(s):  
Chemical Vapor Deposition ◽  
Boron Nitride ◽  
Vapor Deposition ◽  
Theoretical Study ◽  
Hexagonal Boron Nitride ◽  
Chemical Vapor ◽  
Chemical Vapor Deposition Growth ◽  
Magic Clusters ◽  
Dft Simulations

The stable geometries of both different-sized and magic clusters of CVD-prepared hexagonal BN on Ni(111)/Cu(111) are revealed based on DFT simulations.

Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study

2013 ◽  
Vol 19 (12) ◽  
pp. 5143-5152 ◽  
Author(s):  
Hong-mei Wang ◽  
Yue-jie Liu ◽  
Hong-xia Wang ◽  
Jing-xiang Zhao ◽  
Qing-hai Cai ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Theoretical Study ◽  
Hexagonal Boron Nitride ◽  
Oh Radicals ◽  
Two Dimensional

Friction and a Tribochemical Reaction between Ice and Hexagonal Boron Nitride: A Theoretical Study

2008 ◽  
Vol 29 (2) ◽  
pp. 163-167 ◽  
Author(s):  
Jussi O. Koskilinna ◽  
Mikko Linnolahti ◽  
Tapani A. Pakkanen
Keyword(s):  
Boron Nitride ◽  
Theoretical Study ◽  
Hexagonal Boron Nitride ◽  
Tribochemical Reaction

scholarly journals Electronic Properties of Hydrogenated Hexagonal Boron Nitride (h-BN): DFT Study

2019 ◽  
Vol 4 (2) ◽  
pp. 72-79
Author(s):  
B. Chettri ◽  
P. K. Patra ◽  
Sunita Srivastava ◽  
Lalhriatzuala ◽  
Lalthakimi Zadeng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Hexagonal Boron Nitride ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

In this work, we have constructed the hydrogenated hexagonal boron nitride (h-BN) by placing hydrogen atom at different surface sites. The possibility of hydrogen adsorption on the BN surface has been estimated by calculating the adsorption energy. The electronic properties were calculated for different hydrogenated BNs. The theoretical calculation was based on the Density Functional Theory (DFT). The electron-exchange energy was treated within the most conventional functional called generalized gradient approximation. The calculated band gap of pure BN is 3.80 eV. The adsorption of two H-atoms at two symmetrical sites of B and N sites reduces the band gap value to 3.5 eV. However, in all other combination the systems show dispersed band at the Fermi level exhibiting conducting behavior. Moreover, from the analysis of band structure and Density Of States we can conclude that, the hydrogenation tunes the band gap of hexagonal boron nitride.

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