A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface

Wu, Kongping, Liao, Meiyong, Sang, Liwen, Liu, Jiangwei, Imura, Masataka, Ye, Haitao and Koide, Yasuo (2018). A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface. Journal of Applied Physics, 123 (16),


Tailoring the electronic states of the dielectric oxide/diamond interface is critical to the development of next generation semiconductor devices like high-power high-frequency field-effect transistors. In this work, we investigate the electronic states of the TiO2/diamond 2 × 1-(100) interface by using first principles total energy calculations. Based on the calculation of the chemical potentials for the TiO2/diamond interface, it is observed that the hetero-interfaces with the C-OTi configuration or with two O vacancies are the most energetically favorable structures under the O-rich condition and under Ti-rich condition, respectively. The band structure and density of states of both TiO2/diamond and TiO2/H-diamond hetero-structures are calculated. It is revealed that there are considerable interface states at the interface of the anatase TiO2/diamond hetero-structure. By introducing H on the diamond surface, the interface states are significantly suppressed. A type-II alignment band structure is disclosed at the interface of the TiO2/diamond hetero-structure. The valence band offset increases from 0.6 to 1.7 eV when H is introduced at the TiO2/diamond interface.

Publication DOI: https://doi.org/10.1063/1.5002176
Divisions: Engineering & Applied Sciences > Electrical, Electronic & Power Engineering
Engineering & Applied Sciences > Aston Institute of Materials Research (AIMR)
Additional Information: Copyright © 2018 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in: Kongping Wu, Meiyong Liao, Liwen Sang, Jiangwei Liu, Masataka Imura, Haitao Ye, and Yasuo Koide. Journal of Applied Physics 123, 161599 (2018); and may be found at https://doi.org/10.1063/1.5002176
Uncontrolled Keywords: Physics and Astronomy(all)
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Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
https://aip.sci ... .1063/1.5002176 (Publisher URL)
Published Date: 2018-02-22
Authors: Wu, Kongping
Liao, Meiyong
Sang, Liwen
Liu, Jiangwei
Imura, Masataka
Ye, Haitao ( 0000-0002-4005-4922)
Koide, Yasuo



Version: Published Version

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