Azzolini, M., Morresi, T., Abrams, K. orcid.org/0000-0002-2789-7204 et al. (6 more authors) (2018) Anisotropic Approach for Simulating Electron Transport in Layered Materials: Computational and Experimental Study of Highly Oriented Pyrolitic Graphite. Journal of Physical Chemistry C, 122 (18). pp. 10159-10166. ISSN 1932-7447
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 inter-planar and intra-planar interactions in the simulation of electron transport in layered materials.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | This document is the Accepted Manuscript version of a Published Work that appeared in final form in J. Phys. Chem. C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.8b02256 |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 16 May 2018 15:11 |
Last Modified: | 16 Apr 2019 00:44 |
Published Version: | https://doi.org/10.1021/acs.jpcc.8b02256 |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpcc.8b02256 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:130882 |