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- W2788833015 abstract "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." @default.
- W2788833015 created "2018-03-06" @default.
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- W2788833015 date "2018-02-22" @default.
- W2788833015 modified "2023-10-08" @default.
- W2788833015 title "A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface" @default.
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- W2788833015 doi "https://doi.org/10.1063/1.5002176" @default.
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