A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface
A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface
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DOI：
10.1063/1.5002176
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发表时间：
2018-02
影响因子：
3.2
通讯作者：
Kongping Wu;M. Liao;L. Sang;Jiangwei Liu;M. Imura;H. Ye;Y. Koide
中科院分区：
文献类型：
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作者：
Kongping Wu;M. Liao;L. Sang;Jiangwei Liu;M. Imura;H. Ye;Y. Koide
调整电介质氧化物/金刚石界面的电子态对于下一代半导体器件如高功率高频场效应晶体管的开发至关重要。本文采用第一性原理总能量计算方法研究了TiO_2/金刚石2 × 1-（100）界面的电子态。通过对TiO 2/金刚石界面化学势的计算，发现富氧条件下，具有C-OTi构型的异质界面是能量最有利的结构;富钛条件下，具有两个O空位的异质界面是能量最有利的结构.计算了TiO 2/金刚石和TiO 2/H-diamond异质结的能带结构和态密度。结果表明，在TiO_2/金刚石异质结构的界面上存在着大量的界面态。通过在金刚石表面引入H，界面态被显著抑制。发现了一种Ⅱ型取向带结构。
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 disclo...