First Principle Simulations of Electronic and Optical Properties of a Hydrogen Terminated Diamond Doped by a Molybdenum Oxide Molecule

McGhee, J. and Georgiev, V. P. (2020) First Principle Simulations of Electronic and Optical Properties of a Hydrogen Terminated Diamond Doped by a Molybdenum Oxide Molecule. In: 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Kobe, Japan, 23 Sep - 06 Oct 2020, pp. 31-34. ISBN 9784863487635 (doi: 10.23919/SISPAD49475.2020.9241630)

Abstract

In this work we investigate the surface transfer doping process induced between a hydrogen-terminated (100) diamond and a metal oxide MoO 3 , using the Density Functional Theory (DFT) method. DFT allows us to calculate the electronic and optical properties of the hydrogen-terminated diamond (H-diamond) and establish a link between the underlying electronic structure and the charge transfer between the oxide materials and the H-diamond. Our results show that the metal oxide molecule can be described as an electron acceptor and extracts the electrons from the diamond creating 2D hole gas in the diamond surface. Hence, this metal oxide molecule acts as a p-type doping material for the diamond.

• Item Type: Conference Proceedings
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: McGhee, Mr Joseph and Georgiev, Professor Vihar
• Authors: McGhee, J., and Georgiev, V. P.
• College/School: College of Science and Engineering > School of Engineering > Electronics and Nanoscale Engineering
• ISSN: 1946-1577
• ISBN: 9784863487635
• Copyright Holders: Copyright © 2020 The Japan Society of Applied Physics
• Publisher Policy: Reproduced in accordance with the copyright policy of the publisher