Electronic and Optical Properties of Hydrogen-Terminated Diamond Doped by Molybdenum Oxide: A Density Functional Theory Study

McGhee, J. and Georgiev, V. P. (2020) Electronic and Optical Properties of Hydrogen-Terminated Diamond Doped by Molybdenum Oxide: A Density Functional Theory Study. In: 2020 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD), Turin, Italy, 14-18 Sep 2020, ISBN 9781728160863 (doi: 10.1109/NUSOD49422.2020.9217662)

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. Using DFT, we have calculated the electronic and optical properties of the hydrogen-terminated diamond and established a link between the underlying electronic structure and the charge transfer between the oxide materials and the hydrogen-terminated diamond. Our results show that the metal oxide 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 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: 2158-3242
• ISBN: 9781728160863
• Copyright Holders: Copyright © 2020 IEEE
• First Published: First published in 2020 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD)
• Publisher Policy: Reproduced in accordance with the publisher copyright policy