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Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO3 and V2O5 Metal Oxides

Device Modelling Group, University of Glasgow, Glasgow G128LT, Scotland, UK
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Micromachines 2020, 11(4), 433; https://doi.org/10.3390/mi11040433
Received: 26 March 2020 / Revised: 16 April 2020 / Accepted: 17 April 2020 / Published: 20 April 2020
(This article belongs to the Special Issue Miniaturized Transistors, Volume II)
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. View Full-Text
Keywords: surface transfer doping; 2D hole gas (2DHG); diamond; MoO3; V2O5 surface transfer doping; 2D hole gas (2DHG); diamond; MoO3; V2O5
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McGhee, J.; Georgiev, V.P. Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO3 and V2O5 Metal Oxides. Micromachines 2020, 11, 433.

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