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.

Anisotropic Approach for Simulating Electron Transport in Layered Materials: Computational and Experimental Study of Highly Oriented Pyrolitic Graphite / Azzolini, Martina; Morresi, Tommaso; Abrams, Kerry; Masters, Robert; Stehling, Nicola; Rodenburg, Cornelia; Pugno, Nicola M.; Taioli, Simone; Dapor, Maurizio. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 2018, 122:18(2018), pp. 10159-10166. [10.1021/acs.jpcc.8b02256]

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

Azzolini, Martina;Morresi, Tommaso;Pugno, Nicola M.;Taioli, Simone;Dapor, Maurizio
2018-01-01

Abstract

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.
2018
18
Azzolini, Martina; Morresi, Tommaso; Abrams, Kerry; Masters, Robert; Stehling, Nicola; Rodenburg, Cornelia; Pugno, Nicola M.; Taioli, Simone; Dapor, Maurizio
Anisotropic Approach for Simulating Electron Transport in Layered Materials: Computational and Experimental Study of Highly Oriented Pyrolitic Graphite / Azzolini, Martina; Morresi, Tommaso; Abrams, Kerry; Masters, Robert; Stehling, Nicola; Rodenburg, Cornelia; Pugno, Nicola M.; Taioli, Simone; Dapor, Maurizio. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 2018, 122:18(2018), pp. 10159-10166. [10.1021/acs.jpcc.8b02256]
File in questo prodotto:
File Dimensione Formato  
370-JPCC18-electrontransporthopg.pdf

Solo gestori archivio

Tipologia: Versione editoriale (Publisher’s layout)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 1.46 MB
Formato Adobe PDF
1.46 MB Adobe PDF   Visualizza/Apri
acs.jpcc.8b02256.pdf

Solo gestori archivio

Tipologia: Post-print referato (Refereed author’s manuscript)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 905.21 kB
Formato Adobe PDF
905.21 kB Adobe PDF   Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11572/378929
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 12
  • ???jsp.display-item.citation.isi??? 10
social impact