First-Principle Engineering Magnetism in Low-Dimensional Boron Nitride Materials

2015 ◽  
pp. 276-289
Keyword(s):  
Boron Nitride ◽  
First Principle ◽  
Low Dimensional

Electronic and optical properties of O-doped porous boron nitride: A first principle study

2021 ◽  
Vol 299 ◽  
pp. 122139
Author(s):  
Yan Liu ◽  
Lanlan Li ◽  
Qiaoling Li ◽  
Xinghua Zhang ◽  
Zunming Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
First Principle ◽  
Electronic And Optical Properties

scholarly journals Quantum Light in Curved Low Dimensional Hexagonal Boron Nitride Systems

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Nathan Chejanovsky ◽  
Youngwook Kim ◽  
Andrea Zappe ◽  
Benjamin Stuhlhofer ◽  
Takashi Taniguchi ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Low Dimensional

scholarly journals First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF6 Decomposition Products

Polymers ◽  
2021 ◽  
Vol 13 (20) ◽  
pp. 3507
Author(s):  
Zhen Shi ◽  
Sheng-Yuan Xia
Keyword(s):  
Boron Nitride ◽  
Sulfur Hexafluoride ◽  
Nitrogen Vacancy ◽  
First Principle ◽  
Density Of State ◽  
Decomposition Products ◽  
Status Assessment ◽  
Sf6 Decomposition ◽  
Computational Processes ◽  
Potential Use

The scavenging and detection of sulfur hexafluoride (SF6) decomposition products (SO2, H2S, SO2F2, SOF2) critically matters to the stable and safe operation of gas-insulated switchgear (GIS) equipment. In this paper, the Rh-doped nitrogen vacancy boron nitride monolayer (Rh-VNBN) is proposed as a gas scavenger and sensor for the above products. The computational processes are applied to investigate the configurations, adsorption and sensing processes, and electronic properties in the gas/Rh-VNBN systems based on the first-principle calculations. The binding energy (Eb) of the Rh-VNBN reaches −8.437 eV, while the adsorption energy (Ead) and band gap (BG) indicate that Rh-VNBN exhibits outstanding adsorption and sensing capabilities. The density of state (DOS) analysis further explains the mechanisms of adsorption and sensing, demonstrating the potential use of Rh-VNBN in sensors and scavengers of SF6 decomposition products. This study is meaningful as it explores new gas scavengers and sensors of SF6 decomposition products to allow the operational status assessment of GIS equipment.

Effects of C1–3-doping on electronic and structural properties of Stone–Wales defective boron nitride nanotubes as well as their NO gas sensitivity

RSC Advances ◽  
2016 ◽  
Vol 6 (14) ◽  
pp. 11353-11369 ◽  
Author(s):  
Hossein Roohi ◽  
Layla Maleki
Keyword(s):  
Boron Nitride ◽  
Structural Properties ◽  
Boron Nitride Nanotubes ◽  
First Principle ◽  
Chemical Sensitivity ◽  
Gas Sensitivity ◽  
Electronic And Structural Properties

In this work, a first principle exploration was performed to investigate the electronic and structural properties of C-doped Stone–Wales (SW) defective (6,0) single-walled boron nitride nanotubes (BNNTs) as well as their chemical sensitivity toward NO gas using DFT approach.

scholarly journals Tuning Electronic Structures of BN and C Double-Wall Hetero-Nanotubes

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Xueran Liu ◽  
Meijun Han ◽  
Xinjiang Zhang ◽  
Haijun Hou ◽  
Shaoping Pang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Electric Field ◽  
Electronic Structures ◽  
Density Functional ◽  
Transverse Electric ◽  
First Principle ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Double Wall

First principle calculations based on density functional theory with the generalized gradient approximation were carried out to investigate the energetic and electronic properties of carbon and boron nitride double-wall hetero-nanotubes (C/BN-DWHNTs) with different chirality and size, including an armchair (n,n) carbon nanotube (CNT) enclosed in (m,m) boron nitride nanotube (BNNT) and a zigzag (n, 0) CNT enclosed in (m, 0) BNNT. The electronic structure of these DWHNTs under a transverse electric field was also investigated. The ability to tune the band gap with changing the intertube distance (di) and imposing an external electric field (F) of zigzag DWHNTs provides the possibility for future electronic and electrooptic nanodevice applications.

Can metal-free silicon-doped hexagonal boron nitride nanosheets and nanotubes exhibit activity toward CO oxidation?

2015 ◽  
Vol 17 (2) ◽  
pp. 888-895 ◽  
Author(s):  
Sen Lin ◽  
Xinxin Ye ◽  
Jing Huang
Keyword(s):  
Boron Nitride ◽  
Co Oxidation ◽  
Hexagonal Boron Nitride ◽  
First Principle ◽  
Metal Free ◽  
Boron Nitride Nanosheets ◽  
Free Silicon ◽  
Si Doped ◽  
Silicon Doped

Si-doped hexagonal boron nitride nanosheets and nanotubes have been investigated by first-principle methods.

Tellurium cluster (Te8) induced tuned electronic properties of boron nitride sheet: A first principle study

2018 ◽  
Author(s):  
Tamanna Sharma ◽  
Munish Sharma ◽  
P. K. Ahluwalia ◽  
Raman Sharma
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
First Principle
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