Temperature-controlled colossal magnetoresistance and perfect spin Seebeck effect in hybrid graphene/boron nitride nanoribbons

2017 ◽  
Vol 19 (5) ◽  
pp. 4085-4092 ◽  
Author(s):  
Lin Zhu ◽  
Ruimin Li ◽  
Kailun Yao
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Colossal Magnetoresistance ◽  
Spin Transport ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Seebeck Effect ◽  
Temperature Controlled ◽  
Boron Nitride Nanoribbons

Thermal spin transport properties of graphene and hexagonal boron nitride nanoribbon heterojunctions have been investigated using density functional theory calculations combined with the Keldysh nonequilibrium Green's function approach.

scholarly journals Optoelectronic and elastic response of fluorinated hexagonal boron nitride monolayer

2021 ◽  
Author(s):  
Shambhu Bhandari Sharma
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Optoelectronic Devices ◽  
Density Functional Theory Calculations ◽  
Elastic Response ◽  
Functional Theory ◽  
Optical Absorbance ◽  
Geometrical Transformation ◽  
Proper Material

The inherited insulating behavior of hexagonal boron nitride (h-BN) monolayer restricts its application in several optoelectronic devices, so finding a technique to reduce the bandgap allows it to possess the semiconducting functionality. Here, an experimentally feasible fluorinated hexagonal boron nitride (FBNF), a structurally, dynamically, and mechanically stable monolayer is reported by using density functional theory calculations. The significant geometrical transformation from planer h-BN to buckled FBNF softens the structure by retaining the mechanical isotropy and structural symmetry. Remarkably, the induced direct bandgap semiconducting behavior after fluorination enhances the optical absorbance and reflectivity reduces energy loss, creates strong optical anisotropy, and makes FBNF monolayer is a proper material in the optoelectronic and nanomechanical applications

scholarly journals Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study

2019 ◽  
Vol 1 (1) ◽  
pp. 132-139 ◽  
Author(s):  
Seoin Back ◽  
Samira Siahrostami
Keyword(s):  
Boron Nitride ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Cost Effective ◽  
Reduction Reaction ◽  
Functional Theory ◽  
The Stability

Discovering active, stable and cost-effective catalysts for the oxygen reduction reaction (ORR) is of utmost interest for commercialization of fuel cells. Herein, we use density functional theory calculations to systematically study metal supported hexagonal boron nitride as ORR catalysts. Our results indicate that this strategy is a promising to increase the stability against CO poisoning as well as to activate inert h-BN toward the ORR.

scholarly journals Interaction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splitting

2020 ◽  
Vol 22 (4) ◽  
pp. 2566-2579 ◽  
Author(s):  
H. Abdelsalam ◽  
W. O. Younis ◽  
V. A. Saroka ◽  
N. H. Teleb ◽  
S. Yunoki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Wastewater Treatment ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Chemically Modified

The electronic and adsorption properties of chemically modified square hexagonal boron nitride quantum dots are investigated using density functional theory calculations.

scholarly journals Stone–Wales defects in hexagonal boron nitride as ultraviolet emitters

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Hanen Hamdi ◽  
Gergő Thiering ◽  
Zoltán Bodrog ◽  
Viktor Ivády ◽  
Adam Gali
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Ultraviolet Region ◽  
Functional Theory ◽  
Quantum Emitter ◽  
Wales Defect ◽  
Line Defects

AbstractMany quantum emitters have been measured close or near the grain boundaries of the two-dimensional hexagonal boron nitride where various Stone–Wales defects appear. We show by means of first principles density functional theory calculations that the pentagon–heptagon Stone–Wales defect is an ultraviolet emitter and its optical properties closely follow the characteristics of a 4.08-eV quantum emitter, often observed in polycrystalline hexagonal boron nitride. We also show that the square–octagon Stone–Wales line defects are optically active in the ultraviolet region with varying gaps depending on their density in hexagonal boron nitride. Our results may introduce a paradigm shift in the identification of fluorescent centres in this material.

STRONGLY AND WEAKLY INTERACTING CONFIGURATIONS OF HEXAGONAL BORON NITRIDE ON NICKEL

2015 ◽  
Vol 22 (06) ◽  
pp. 1550078 ◽  
Author(s):  
ABBAS EBNONNASIR ◽  
SUNEEL KODAMBAKA ◽  
CRISTIAN V. CIOBANU
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Stable Configuration ◽  
Weakly Bound ◽  
Functional Theory ◽  
The Stability ◽  
Insulating Properties

Using density functional theory calculations with van der Waals corrections, we have investigated the stability and electronic properties of monolayer hexagonal boron nitride (hBN) on the Ni (111) surface. We have found that hBN can bind either strongly (chemisorption) or weakly to the substrate with metallic or insulating properties, respectively. While the more stable configuration is the chemisorbed structure, many weakly bound (physisorbed) states can be realized via growth around an hBN nucleus trapped in an off-registry position. This finding provides an explanation for seemingly contradictory sets of reports on the configuration of hBN on Ni (111).

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