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

被引：13

作者：

Wu, Kongping ^{[1
,2
]}

Liao, Meiyong ^{[1
]}

Sang, Liwen ^{[3
]}

Liu, Jiangwei ^{[1
]}

Imura, Masataka ^{[1
]}

Ye, Haitao ^{[4
]}

Koide, Yasuo ^{[5
]}

机构：

[1] Natl Inst Mat Sci, Res Ctr Funct Mat, Tsukuba, Ibaraki 3050044, Japan

[2] Anhui Univ Sci & Technol, Sch Elect & Informat Engn, Huainan 232001, Anhui, Peoples R China

[3] Natl Inst Mat Sci, Int Ctr Mat Nanoarchitecton MANA, Namiki 1-1, Tsukuba, Ibaraki 3050044, Japan

[4] Aston Univ, Sch Engn & Appl Sci, Birmingham B4 7ET, W Midlands, England

[5] Natl Inst Mat Sci, Res Network & Facil Serv Div, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan

来源：

JOURNAL OF APPLIED PHYSICS | 2018年 / 123卷 / 16期

基金：

中国博士后科学基金;

关键词：

DIAMOND;

D O I：

10.1063/1.5002176

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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 x 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. Published by AIP Publishing.

引用

页数：7