%0 Journal Article
%T Insights into the need for ab-initio calculations to accurately predict the optical properties of metallic carbon nanotubes based on experimental confrontation
%+ Laboratoire Charles Coulomb (L2C)
%+ Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM)
%+ Laboratoire Innovation en Chimie des Surfaces et NanoSciences (LICSEN UMR 3685)
%A Baux, Domitille
%A Hermet, Patrick
%A Campidelli, Stéphane
%A Bantignies, Jean-Louis
%A Rousseau, Emmanuel
%A Izard, Nicolas
%< avec comité de lecture
%@ 1932-7447
%J Journal of Physical Chemistry C
%I American Chemical Society
%V 127
%N 38
%P 19088-19096
%8 2023
%D 2023
%Z 2301.11662
%R 10.1021/acs.jpcc.3c02962
%K Carbon nanotubes CNT
%K Optical properties
%K Kramers Kronig analysis
%K Refractive Index
%Z Chemical Sciences/Material chemistry
%Z Chemical Sciences/Theoretical and/or physical chemistryJournal articles
%X In this article, we conduct comparative studies on the optical properties of metallic carbon nanotubes. First, we compare the complex dielectric constant predicted by an analytical model, the linear surface conductivity model, with ab initio calculations based on density functional theory. We highlight the similarities and differences between these two models, with the major discrepancy being the significantly different behavior of the plasma frequency with respect to the carbon nanotube diameter. In the second step, we compare the predictions of these models with experimental measurements of the dielectric function. We demonstrate that the screened plasma frequency serves as a reliable quantifier for distinguishing between the two models. In conclusion, we find that the ab initio calculations more accurately describe the optical properties of metallic carbon nanotubes compared with the commonly used linear surface conductivity model.
%G English
%2 https://hal.science/hal-04229381/document
%2 https://hal.science/hal-04229381/file/2301.11662.pdf
%L hal-04229381
%U https://hal.science/hal-04229381
%~ CEA
%~ CNRS
%~ ENSC-MONTPELLIER
%~ ICG
%~ L2C
%~ PUBNIMBE
%~ INC-CNRS
%~ IRAMIS-NIMBE
%~ CEA-UPSAY
%~ UNIV-PARIS-SACLAY
%~ CHIMIE
%~ UNIV-MONTPELLIER
%~ UNIVERSITE-PARIS-SACLAY
%~ IRAMIS
%~ GS-CHIMIE
%~ GS-PHYSIQUE
%~ INSTITUT-SCIENCES-LUMIERE
%~ UM-2015-2021
%~ UM-EPE