scholarly journals Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations

2021 ◽  
Author(s):  
Tao Jiang ◽  
Duy Le ◽  
Takat B. Rawal ◽  
Talat S. Rahman
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Vibrational Frequencies ◽  
First Principles Calculations ◽  
Defect Type

Through insights from first-principles calculations, we predict defect-laden h-BN, particularly with N vacancy, to have good propensity toward CO and CO2 hydrogenation. Vibrational frequencies of CO and CO2 are proposed as identifiers of defect type.

First-Principles Calculations of Structural and Elastic Properties of Hexagonal Boron Nitride

2009 ◽  
Vol 79-82 ◽  
pp. 1337-1340 ◽  
Author(s):  
Liu Xiao ◽  
Wen Jun He ◽  
Yan Sheng Yin
Keyword(s):  
Boron Nitride ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Applied Pressure ◽  
Axial Ratio ◽  
First Principles Calculations ◽  
Calculation Results ◽  
Good Agreement

The lattice parameters, five independent elastic constants and the bulk modulus B on the applied pressure of hexagonal boron nitride (h-BN) are calculated by using a first-principles pseudopotential method. The calculation results are in good agreement with the experimental and theoretical values. It is found that the most stable structure of h-BN corresponds to the axial ratio c/a of about 2.652.

scholarly journals Nanoscale lattice dynamics in hexagonal boron nitride moiré superlattices

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
S. L. Moore ◽  
C. J. Ciccarino ◽  
D. Halbertal ◽  
L. J. McGilly ◽  
N. R. Finney ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Lattice Dynamics ◽  
Domain Walls ◽  
Hexagonal Boron Nitride ◽  
Twist Angle ◽  
Graphite Substrate ◽  
First Principles Calculations ◽  
Spatially Resolved ◽  
Dependent Interaction

AbstractTwisted two-dimensional van der Waals (vdW) heterostructures have unlocked a new means for manipulating the properties of quantum materials. The resulting mesoscopic moiré superlattices are accessible to a wide variety of scanning probes. To date, spatially-resolved techniques have prioritized electronic structure visualization, with lattice response experiments only in their infancy. Here, we therefore investigate lattice dynamics in twisted layers of hexagonal boron nitride (hBN), formed by a minute twist angle between two hBN monolayers assembled on a graphite substrate. Nano-infrared (nano-IR) spectroscopy reveals systematic variations of the in-plane optical phonon frequencies amongst the triangular domains and domain walls in the hBN moiré superlattices. Our first-principles calculations unveil a local and stacking-dependent interaction with the underlying graphite, prompting symmetry-breaking between the otherwise identical neighboring moiré domains of twisted hBN.

scholarly journals First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

2021 ◽  
Vol 125 (6) ◽  
pp. 1325-1335 ◽  
Author(s):  
Cesar Jara ◽  
Tomáš Rauch ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Ariel Norambuena ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Carbon Clusters ◽  
Single Photon Emitters

First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

2018 ◽  
Vol 5 (5) ◽  
pp. 055041 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Xiaohui Wang ◽  
Fawei Zheng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study ◽  
Defective Graphene

Designing two Dimensional Dodecagonal Boron Nitride

CrystEngComm ◽  
2022 ◽  
Author(s):  
Hajime Suzuki ◽  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Fatih Ersan ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Two-dimensional dodecagonal boron nitride is designed via first principles calculations. Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is energetically stable and less dense than what is observed with...

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