STRUCTURAL AND ELECTRONIC PROPERTIES OF BCN NANOFLAKES VIA GRAPH THEORY

2021 ◽  
Author(s):  
SHUSIL BHUSAL ◽  
JONGHOON LEE ◽  
AJIT K. ROY
Keyword(s):  
Graph Theory ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Hexagonal Lattice ◽  
Stoichiometric Ratio ◽  
Carbon And Nitrogen ◽  
Novel Materials ◽  
Structural And Electronic Properties ◽  
Boron Carbon Nitride ◽  
Boron Carbon

Boron-carbon-nitride (BCN), a ternary system, enables us to compose a wide variety of novel materials due to their unique mechanical, thermal, and electrical properties. We study two-dimensional structures called nanoflakes made of boron, carbon, and nitrogen atoms arranged in hexagonal lattice structures. The physical properties of these nanostructures, in general, are functions of the overall shape, stoichiometric ratio of boron carbon and nitrogen atoms, and their distribution. In this study, we utilize graph theory to randomly generate these structures, forming three different phases: hexagonal graphene, hexagonal boron nitride, and hexagonal BCN in various proportions. We perform density functional theory (DFT) simulations to obtain the optimized nanoflake structures and analyze the electronic structure. Our results have important implications for future studies of novel materials based on BCN nanoflakes and their experimental realizations.

Crystal Structure and Electronic Properties of Graphite-Like C7N Phase from First-Principles Calculations

2011 ◽  
Vol 268-270 ◽  
pp. 940-945
Author(s):  
Qian Ku Hu ◽  
Hai Yan Han ◽  
Hai Yan Wang ◽  
Qing Hua Wu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Method ◽  
Functional Method ◽  
Stable Phase ◽  
Ambient Conditions ◽  
Electronic Band ◽  
Structural And Electronic Properties

The structural and electronic properties of graphite-like C7N compound have been calculated by using first-principles pseudopotential density functional method for ten possible C7N configurations, which are deduced from graphite and hexagonal boron nitride unit cell. The calculated total energy results show that the configuration C7N-I with AA stacking sequence along the c-axis based on hexagonal BN structure has been shown to be the most stable structure. From the calculated electronic band structures and electron density of states, the monolayer and bulk phase of C7N are expected to show insulating and metal states, respectively. The graphite-like C7N phases have been predicted to be a stable phase at ambient conditions by formation energy and elastic constant calculations. A critical pressure of about 41 GPa is expected for a synthesis of cubic C7N phase from this graphite-like C7N.

scholarly journals BxCyNz hybrid graphenylene: stability and electronic properties

RSC Advances ◽  
2018 ◽  
Vol 8 (44) ◽  
pp. 24847-24856 ◽  
Author(s):  
A. Freitas ◽  
L. D. Machado ◽  
C. G. Bezerra ◽  
R. M. Tromer ◽  
L. F. C. Pereira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Carbon And Nitrogen ◽  
The Stability ◽  
Boron Carbon

We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope graphenylene.

High‐performance adsorptive desulfurization by ternary hybrid boron carbon nitride aerogel

AIChE Journal ◽  
2021 ◽  
Author(s):  
Jing Luo ◽  
Chao Wang ◽  
Jixing Liu ◽  
Yanchen Wei ◽  
Yanhong Chao ◽  
...  
Keyword(s):  
High Performance ◽  
Carbon Nitride ◽  
Adsorptive Desulfurization ◽  
Boron Carbon Nitride ◽  
Boron Carbon

scholarly journals Two-dimensional iodine-monofluoride epitaxy on WSe2

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Yung-Chang Lin ◽  
Sungwoo Lee ◽  
Yueh-Chiang Yang ◽  
Po-Wen Chiu ◽  
Gun-Do Lee ◽  
...  
Keyword(s):  
Density Functional ◽  
Surface Passivation ◽  
Hexagonal Lattice ◽  
Chemical Vapor ◽  
Growth Promoter ◽  
Two Dimensional ◽  
Epitaxial Relationship ◽  
Chemical Vapor Deposition Growth ◽  
Scanning Transmission ◽  
Great Possibility

AbstractInterhalogen compounds (IHCs) are extremely reactive molecules used for halogenation, catalyst, selective etchant, and surface modification. Most of the IHCs are unstable at room temperature especially for the iodine-monofluoride (IF) whose structure is still unknown. Here we demonstrate an unambiguous observation of two-dimensional (2D) IF bilayer grown on the surface of WSe2 by using scanning transmission electron microscopy and electron energy loss spectroscopy. The bilayer IF shows a clear hexagonal lattice and robust epitaxial relationship with the WSe2 substrate. Despite the IF is known to sublimate at −14 °C and has never found as a solid form in the ambient condition, but surprisingly it is found stabilized on a suitable substrate and the stabilized structure is supported by a density functional theory. This 2D form of IHC is actually a byproduct during a chemical vapor deposition growth of WSe2 in the presence of alkali metal halides as a growth promoter and requires immediate surface passivation to sustain. This work points out a great possibility to produce 2D structures that are unexpected to be crystallized or cannot be obtained by a simple exfoliation but can be grown only on a certain substrate.

Tuning boron-carbon-nitride films

Science ◽  
2021 ◽  
Vol 371 (6525) ◽  
pp. 138.6-139
Author(s):  
Phil Szuromi
Keyword(s):  
Carbon Nitride ◽  
Boron Carbon Nitride ◽  
Boron Carbon
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