Simulation study of surface transfer doping of hydrogenated diamond by MoO₃ and V₂O₅ metal oxides

McGhee, J. and Georgiev, V. P. (2020) Simulation study of surface transfer doping of hydrogenated diamond by MoO₃ and V₂O₅ metal oxides. Micromachines, 11(4), 433. (doi: 10.3390/mi11040433)

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In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO₃ and V₂O₅, through simulation using a semi-empirical Density Functional Theory (DFT) method. DFT was used to calculate the band structure and charge transfer process between these oxide materials and hydrogen terminated diamond. Analysis of the band structures, density of states, Mulliken charges, adsorption energies and position of the Valence Band Minima (VBM) and Conduction Band Minima (CBM) energy levels shows that both oxides act as electron acceptors and inject holes into the diamond structure. Hence, those metal oxides can be described as p-type doping materials for the diamond. Additionally, our work suggests that by depositing appropriate metal oxides in an oxygen rich atmosphere or using metal oxides with high stochiometric ration between oxygen and metal atoms could lead to an increase of the charge transfer between the diamond and oxide, leading to enhanced surface transfer doping.

Item Type:Articles
Glasgow Author(s) Enlighten ID:McGhee, Mr Joseph and Georgiev, Professor Vihar
Creator Roles:
McGhee, J.Conceptualization, Methodology, Software, Writing – original draft
Georgiev, V. P.Writing – review and editing, Supervision, Funding acquisition
Authors: McGhee, J., and Georgiev, V. P.
College/School:College of Science and Engineering > School of Engineering
College of Science and Engineering > School of Engineering > Electronics and Nanoscale Engineering
Journal Name:Micromachines
ISSN (Online):2072-666X
Published Online:20 April 2020
Copyright Holders:Copyright © 2020 The Authors
First Published:First published in Micromachines 11(4): 433
Publisher Policy:Reproduced under a Creative Commons License

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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
302377Quantum Simulator for Entangled Electronics (QSEE)Vihar GeorgievEngineering and Physical Sciences Research Council (EPSRC)EP/S001131/1ENG - Electronics & Nanoscale Engineering