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A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface.
- Source :
- Journal of Applied Physics; 2018, Vol. 123 Issue 16, pN.PAG-N.PAG, 7p, 1 Diagram, 5 Graphs
- Publication Year :
- 2018
-
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 TiO<subscript>2</subscript>/diamond 2 × 1–(100) interface by using first principles total energy calculations. Based on the calculation of the chemical potentials for the TiO<subscript>2</subscript>/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 TiO<subscript>2</subscript>/diamond and TiO<subscript>2</subscript>/H-diamond hetero-structures are calculated. It is revealed that there are considerable interface states at the interface of the anatase TiO<subscript>2</subscript>/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 TiO<subscript>2</subscript>/diamond hetero-structure. The valence band offset increases from 0.6 to 1.7 eV when H is introduced at the TiO<subscript>2</subscript>/diamond interface. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 123
- Issue :
- 16
- Database :
- Complementary Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 129382435
- Full Text :
- https://doi.org/10.1063/1.5002176