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 ◽  
...  

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.

Author(s):  
Tao Jiang ◽  
Duy Le ◽  
Takat B. Rawal ◽  
Talat S. Rahman

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.


2009 ◽  
Vol 79-82 ◽  
pp. 1337-1340 ◽  
Author(s):  
Liu Xiao ◽  
Wen Jun He ◽  
Yan Sheng Yin

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.


2021 ◽  
Vol 125 (6) ◽  
pp. 1325-1335 ◽  
Author(s):  
Cesar Jara ◽  
Tomáš Rauch ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Ariel Norambuena ◽  
...  

2018 ◽  
Vol 5 (5) ◽  
pp. 055041 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Xiaohui Wang ◽  
Fawei Zheng ◽  
...  

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