scholarly journals Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering

2021 ◽  
Vol 7 (8) ◽  
pp. eabe7138
Author(s):  
M. Fischer ◽  
J. M. Caridad ◽  
A. Sajid ◽  
S. Ghaderzadeh ◽  
M. Ghorbani-Asl ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Kinetic Energy ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Room Temperature ◽  
Hexagonal Boron Nitride ◽  
Two Dimensional ◽  
Dynamics Simulations ◽  
Luminescent Centers

Luminescent centers in the two-dimensional material hexagonal boron nitride have the potential to enable quantum applications at room temperature. To be used for applications, it is crucial to generate these centers in a controlled manner and to identify their microscopic nature. Here, we present a method inspired by irradiation engineering with oxygen atoms. We systematically explore the influence of the kinetic energy and the irradiation fluence on the generation of luminescent centers. We find modifications of their density for both parameters, while a fivefold enhancement is observed with increasing fluence. Molecular dynamics simulations clarify the generation mechanism of these centers and their microscopic nature. We infer that VNCB and VB− are the most likely centers formed. Ab initio calculations of their optical properties show excellent agreement with our experiments. Our methodology generates quantum emitters in a controlled manner and provides insights into their microscopic nature.

scholarly journals Topologically protected interface phonons in two-dimensional nanomaterials: hexagonal boron nitride and silicon carbide

Nanoscale ◽  
2018 ◽  
Vol 10 (29) ◽  
pp. 13913-13923 ◽  
Author(s):  
Jin-Wu Jiang ◽  
Bing-Shen Wang ◽  
Harold S. Park
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Boron Nitride ◽  
Lattice Dynamics ◽  
Hexagonal Boron Nitride ◽  
Dynamics Analysis ◽  
Two Dimensional ◽  
Phonon Modes ◽  
Dynamics Simulations ◽  
Interface Phonons

We perform both lattice dynamics analysis and molecular dynamics simulations to demonstrate the existence of topologically protected phonon modes in two-dimensional, monolayer hexagonal boron nitride and silicon carbide sheets.

Controlling nanoflake motion using stiffness gradients on hexagonal boron nitride

RSC Advances ◽  
2016 ◽  
Vol 6 (56) ◽  
pp. 51205-51210 ◽  
Author(s):  
Matthew Becton ◽  
Xianqiao Wang
Keyword(s):  
Energy Source ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Hexagonal Boron Nitride ◽  
External Energy ◽  
External Energy Source ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to investigate the possibility of generating motion from stiffness gradients with no external energy source.

scholarly journals Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

Nanoscale ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 5607-5616 ◽  
Author(s):  
Song Liu ◽  
Jeffrey Comer ◽  
Adri C. T. van Duin ◽  
Diana M. van Duin ◽  
Bin Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Domain Structure ◽  
Hexagonal Boron Nitride ◽  
Nucleation And Growth ◽  
Functional Material ◽  
Nickel Substrates ◽  
Dynamics Simulations

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material.

scholarly journals Design of photonic microcavities in hexagonal boron nitride

2018 ◽  
Vol 9 ◽  
pp. 102-108 ◽  
Author(s):  
Sejeong Kim ◽  
Milos Toth ◽  
Igor Aharonovich
Keyword(s):  
Photonic Crystal ◽  
Boron Nitride ◽  
Room Temperature ◽  
Emission Rate ◽  
Hexagonal Boron Nitride ◽  
Two Dimensional ◽  
Spontaneous Emission Rate ◽  
Photonic Crystal Cavities ◽  
Optical Modes ◽  
Optimal Coupling

We propose and design photonic crystal cavities (PCCs) in hexagonal boron nitride (hBN) for diverse photonic and quantum applications. Two dimensional (2D) hBN flakes contain quantum emitters which are ultra-bright and photostable at room temperature. To achieve optimal coupling of these emitters to optical resonators, fabrication of cavities from hBN is therefore required to maximize the overlap between cavity optical modes and the emitters. Here, we design 2D and 1D PCCs using anisotropic indices of hBN. The influence of underlying substrates and material absorption are investigated, and spontaneous emission rate enhancements are calculated. Our results are promising for future quantum photonic experiments with hBN.

Molecular Dynamics Simulation of the Thermal Conductivity of Silicon-Germanene Nanoribbon (SiGeNR): A Comparison with Silicene Nanoribbon (SiNR) and Germanene Nanoribbon (GeNR)

2015 ◽  
Vol 1105 ◽  
pp. 285-289 ◽  
Author(s):  
Jessa Mae P. Tagalog ◽  
Cachey Girly Alipala ◽  
Giovanni J. Paylaga ◽  
Naomi T. Paylaga ◽  
Rolando V. Bantaculo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Germanium ◽  
Large Scale ◽  
Room Temperature ◽  
Single Layer ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Silicon And Germanium ◽  
Dynamics Simulations

This study examines the nature of thermal transport properties of single layer two-dimensional honeycomb structures of silicon-germanene nanoribbon (SiGeNR), silicene nanoribbon (SiNR) and germanene nanoribbon (GeNR) which have not yet been characterized experimentally. SiGeNR, SiNR and GeNR are the allotropes of silicon-germanium, silicon and germanium, respectively, withsp2hybridization. The thermal conductivity of the materials has been investigated using Tersoff potential through LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) by performing the molecular-dynamics simulations. The temperature is varied (50 K, 77 K, 150 K, 300 K, 500 K, 700 K, 1000 K, and 1200 K) with fixed nanoribbon dimension of 50 nm × 10 nm. The length is also varied (10 nm, 20 nm, 30 nm, 40 nm, and 50 nm) while the temperature is fixed at room temperature and the width is also fixed at 10 nm. The obtained results showed that the thermal conductivity of SiGeNR at room temperature is approximately 10 times higher than GeNR and approximately 6 times higher compared to SiNR. The thermal conductivity increases as the temperature is increased from 50 K – 300 K, and as the temperature is further increased, the thermal conductivity decreases with temperature. Moreover, the thermal conductivity in SiGeNR, SiNR, and GeNR increases as the length is being increased. Predicting new features of SiGeNR, SiNR and GeNR open new possibilities for nanoelectronic device applications of group IV two-dimensional materials.

scholarly journals Novel Nanoscroll Structures from Carbon Nitride Layers

2015 ◽  
Vol 1726 ◽  
Author(s):  
Eric Perim ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Hydrogen Storage ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Carbon Nitride ◽  
Two Dimensional ◽  
Hard Materials ◽  
Dynamics Simulations ◽  
Nitride Layers

ABSTRACTNanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully synthesized from different materials, including carbon and boron nitride. In this work we have investigated, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based (g-C3N4), and heptazine-based (g-C3N4). Carbon nitride (CN) structures have been attracting great attention since their prediction as super hard materials. Recently, graphene-like carbon nitride (g-CN) structures have been synthesized with distinct stoichiometry and morphologies. By combining these unique CN characteristics with the structural properties inherent to nanoscrolls new nanostructures with very attractive mechanical and electronic properties could be formed. Our results show that stable nanoscrolls can be formed for all of CN structures we have investigated here. As the CN sheets have been already synthesized, these new scrolled structures are perfectly feasible and within our present-day technology.

scholarly journals Catalytic Effect of Ti or Pt in a Hexagonal Boron Nitride Surface for Capturing CO2

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 662
Author(s):  
J. M. Ramirez-de-Arellano ◽  
A. Fransuani Jiménez G. ◽  
L. F. Magaña
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Atmospheric Pressure ◽  
Catalytic Effect ◽  
Hexagonal Boron Nitride ◽  
The Other ◽  
Adsorption Of Co2 ◽  
Dynamics Simulations

We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO2. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO2 molecule. We allowed the Ti and Pt atoms to interact separately, with either a B-vacancy or an N-vacancy. Both Ti and Pt ended chemisorbed on the surface. The system hBN + Ti always chemisorbed the CO2 molecule. This chemisorption happens in two possible ways. One is without dissociation, and in the other, the molecule breaks in CO and O. However, in the case of the Pt atom as dopant, the resulting system repels the CO2 molecule.

Submillimeter Optical Properties of Hexagonal Boron Nitride

1992 ◽  
Vol 242 ◽  
Author(s):  
A. J. Gatesman ◽  
R. H. Giles ◽  
J. Waldman
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
Room Temperature ◽  
Hexagonal Boron Nitride ◽  
Fourier Transform Spectrometer ◽  
Hexagonal Crystal Structure ◽  
Hexagonal Crystal ◽  
Absorption Properties ◽  
Birefringent Crystal ◽  
A Value

ABSTRACTThe submillimeter optical properties of hot-pressed boron nitride with a hexagonal crystal structure were studied at room temperature from approximately 20 cm-1 to 120 cm-1 (500μm -84 μm) with a Fourier Transform Spectrometer. Several grades were studied and probed both parallel and perpendicular to the material's optic axis. The material was found to behave as a negatively uniaxial birefringent crystal. In one case, the birefringence (Δ = ne - no) was quite large with a value of-0.152. The material's absorption properties were also studied. For certain grades, a modest dichroism was observed. The low absorption (α < 1 cm-1) for grade A at frequencies below 38 cm-1 suggests the possibility for millimeter/submillimeter wave applications. Results are compared with data by other researchers on related materials.

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