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

Kongping Wu; Meiyong Liao; Liwen Sang; Jiangwei Liu; Masataka Imura; Haitao Ye; Yasuo Koide

doi:10.1063/1.5002176

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

Kongping Wu^*, Meiyong Liao, Liwen Sang, Jiangwei Liu, Masataka Imura, Haitao Ye, Yasuo Koide

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	161599
Journal	Journal of Applied Physics
Volume	123
Issue number	16
DOIs	https://doi.org/10.1063/1.5002176
Publication status	Published - 22 Feb 2018

Bibliographical note

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

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10.1063/1.5002176

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

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.",

author = "Kongping Wu and Meiyong Liao and Liwen Sang and Jiangwei Liu and Masataka Imura and Haitao Ye and Yasuo Koide",

note = "Copyright {\textcopyright} 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",

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AU - Wu, Kongping

AU - Liao, Meiyong

AU - Sang, Liwen

AU - Liu, Jiangwei

AU - Imura, Masataka

AU - Ye, Haitao

AU - Koide, Yasuo

N1 - 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

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Y1 - 2018/2/22

N2 - 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.

AB - 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.

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

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