scholarly journals Stability and electronic structure of potassium-intercalated hexagonal boron nitride from density functional calculations

2010 ◽  
Vol 81 (23) ◽  
Author(s):  
Susumu Okada ◽  
Minoru Otani
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hexagonal Boron Nitride

scholarly journals Effects of Hexagonal Boron Nitride Encapsulation on the Electronic Structure of Few-Layer MoS2

2019 ◽  
Vol 123 (23) ◽  
pp. 14797-14802 ◽  
Author(s):  
Xu Han ◽  
Jiangxiazi Lin ◽  
Junwei Liu ◽  
Ning Wang ◽  
Ding Pan
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride

scholarly journals Carbon-Based Band Gap Engineering in the h-BN Analytical Modeling

Materials ◽  
2020 ◽  
Vol 13 (5) ◽  
pp. 1026
Author(s):  
Mohammad Taghi Ahmadi ◽  
Ahmad Razmdideh ◽  
Seyed Saeid Rahimian Koloor ◽  
Michal Petrů
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Tight Binding ◽  
Band Gap Energy ◽  
Specific Structure ◽  
Partial Substitution ◽  
Generalized Gradient ◽  
Complete Replacement

The absence of a band gap in graphene is a hindrance to its application in electronic devices. Alternately, the complete replacement of carbon atoms with B and N atoms in graphene structures led to the formation of hexagonal boron nitride (h-BN) and caused the opening of its gap. Now, an exciting possibility is a partial substitution of C atoms with B and N atoms in the graphene structure, which caused the formation of a boron nitride composite with specified stoichiometry. BC2N nanotubes are more stable than other triple compounds due to the existence of a maximum number of B–N and C–C bonds. This paper focused on the nearest neighbor’s tight-binding method to explore the dispersion relation of BC2N, which has no chemical bond between its carbon atoms. More specifically, the band dispersion of this specific structure and the effects of energy hopping in boron–carbon and nitrogen–carbon atoms on the band gap are studied. Besides, the band structure is achieved from density functional theory (DFT) using the generalized gradient approximations (GGA) approximation method. This calculation shows that this specific structure is semimetal, and the band gap energy is 0.167 ev.

Electronic Structure of Monolayer Hexagonal Boron Nitride Physisorbed on Metal Surfaces

1995 ◽  
Vol 75 (21) ◽  
pp. 3918-3921 ◽  
Author(s):  
A. Nagashima ◽  
N. Tejima ◽  
Y. Gamou ◽  
T. Kawai ◽  
C. Oshima
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Metal Surfaces ◽  
Hexagonal Boron Nitride
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