scholarly journals On the Impact of Substrate Uniform Mechanical Tension on the Graphene Electronic Structure

Materials ◽  
2020 ◽  
Vol 13 (20) ◽  
pp. 4683
Author(s):  
Konstantin P. Katin ◽  
Mikhail M. Maslov ◽  
Konstantin S. Krylov ◽  
Vadim D. Mur

Employing density functional theory calculations, we obtain the possibility of fine-tuning the bandgap in graphene deposited on the hexagonal boron nitride and graphitic carbon nitride substrates. We found that the graphene sheet located on these substrates possesses the semiconducting gap, and uniform biaxial mechanical deformation could provide its smooth fitting. Moreover, mechanical tension offers the ability to control the Dirac velocity in deposited graphene. We analyze the resonant scattering of charge carriers in states with zero total angular momentum using the effective two-dimensional radial Dirac equation. In particular, the dependence of the critical impurity charge on the uniform deformation of graphene on the boron nitride substrate is shown. It turned out that, under uniform stretching/compression, the critical charge decreases/increases monotonically. The elastic scattering phases of a hole by a supercritical impurity are calculated. It is found that the model of a uniform charge distribution over the small radius sphere gives sharper resonance when compared to the case of the ball of the same radius. Overall, resonant scattering by the impurity with the nearly critical charge is similar to the scattering by the potential with a low-permeable barrier in nonrelativistic quantum theory.

2021 ◽  
Author(s):  
Shambhu Bhandari Sharma

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


2019 ◽  
Vol 1 (1) ◽  
pp. 132-139 ◽  
Author(s):  
Seoin Back ◽  
Samira Siahrostami

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.


2020 ◽  
Vol 22 (4) ◽  
pp. 2566-2579 ◽  
Author(s):  
H. Abdelsalam ◽  
W. O. Younis ◽  
V. A. Saroka ◽  
N. H. Teleb ◽  
S. Yunoki ◽  
...  

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


2017 ◽  
Vol 19 (5) ◽  
pp. 4085-4092 ◽  
Author(s):  
Lin Zhu ◽  
Ruimin Li ◽  
Kailun Yao

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.


2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Hanen Hamdi ◽  
Gergő Thiering ◽  
Zoltán Bodrog ◽  
Viktor Ivády ◽  
Adam Gali

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.


2015 ◽  
Vol 22 (06) ◽  
pp. 1550078 ◽  
Author(s):  
ABBAS EBNONNASIR ◽  
SUNEEL KODAMBAKA ◽  
CRISTIAN V. CIOBANU

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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