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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10300 - Physical sciences

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

122

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

10159-10166

Kód UT WoS článku

000432477400047

EID výsledku v databázi Scopus

2-s2.0-85046456054