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A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface
journal contributionposted on 2019-08-30, 09:10 authored by K Wu, M Liao, L Sang, J Liu, M Imura, H Ye, Y Koide
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.
This work was partially supported by the scholarship from China Scholarship Council (CSC) under the Grant No. 201508340047, the Anhui province university Outstanding Talent Cultivation Program (gxfxZD2016077), China Postdoctoral Science Foundation (2016M601993), and JSPS KAKENHI (Grant Number 15H03999).
CitationJournal of Applied Physics, 2018, 123, 161599
Author affiliation/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Engineering
- VoR (Version of Record)