Jump to main content
Jump to site search

Issue 12, 2021
Previous Article Next Article

Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) results in peculiar infrared optical responses

Author affiliations

Abstract

Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like X-ray photoemission spectroscopy or electron microscopy are necessary. Here, instead, by taking advantage of the geometrical and chemical nature of h-BN, we show how simple structural models, based on shortened interplanar distances, can produce effective charge densities. Accounting these in the non-analytical part of the lattice dynamical description makes it possible to access information about the composition of differently stacked variants in experimental samples characterized by infrared spectroscopy. The results are obtained by density functional theory and confirmed by various functionals and pseudopotential approximations. Even though the method is shown using h-BN, the conclusions are more general and show how effective dielectric models can be considered as valuable theoretical pathways for the vibrational structure of any layered material.

Graphical abstract: Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) results in peculiar infrared optical responses

Back to tab navigation

Supplementary files

Article information


Submitted
29 Nov 2020
Accepted
01 Mar 2021
First published
01 Mar 2021

Phys. Chem. Chem. Phys., 2021,23, 7247-7260
Article type
Paper

Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) results in peculiar infrared optical responses

L. Cigarini, M. Novotný and F. Karlický, Phys. Chem. Chem. Phys., 2021, 23, 7247
DOI: 10.1039/D0CP06188C

Social activity

Search articles by author

Spotlight

Advertisements