Anisotropic Approach for Simulating Electron Transport in Layered Materials: Computational and Experimental Study of Highly Oriented Pyrolitic Graphite

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10391468" target="_blank" >RIV/00216208:11320/18:10391468 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1021/acs.jpcc.8b02256" target="_blank" >https://doi.org/10.1021/acs.jpcc.8b02256</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.8b02256" target="_blank" >10.1021/acs.jpcc.8b02256</a>

Result language

angličtina

Original language name

Anisotropic Approach for Simulating Electron Transport in Layered Materials: Computational and Experimental Study of Highly Oriented Pyrolitic Graphite

Original language description

In this work, we propose a theoretical and computational model for taking into account the anisotropic structure of highly oriented pyrolitic graphite (HOPG) in the Monte Carlo simulations of charge transport. In particular, the dielectric characteristics, such as the inelastic mean free path and energy losses, are treated by linearly combining the contributions to these observables along the two main orthogonal directions identifying the layered crystalline structure of HOPG (along the layer plane and perpendicular to it). Energy losses are evaluated from ab initio calculations of the dielectric function of the system along these two perpendicular directions. Monte Carlo simulated spectra, obtained with our anisotropic approach, are compared with acquired experimental data of reflection electron energy loss and secondary electron spectra, showing a good agreement. These findings validate the idea of the importance of considering properly weighted interplanar and intraplanar interactions in the simulation of electron transport in layered materials.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10300 - Physical sciences

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Volume of the periodical

122

Issue of the periodical within the volume

18

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

10159-10166

UT code for WoS article

000432477400047

EID of the result in the Scopus database

2-s2.0-85046456054