The structure and electronic properties of Ge/SrZrO3

被引：2
|
作者：
Wang, Chenxiang [1 ]
Wang, Jianli [1 ,2 ,3 ]
Yuan, Mengqi [1 ]
Zhang, Junting [1 ]
Tang, Gang [1 ]
Han, Yujia [4 ]
Wu, X. S. [2 ,3 ]
机构：
[1] China Univ Min & Technol, Dept Phys, Xuzhou 221116, Peoples R China
[2] Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
[3] Nanjing Univ, Sch Phys, Nanjing 210093, Jiangsu, Peoples R China
[4] China Univ Min & Technol, Sch Chem Engn & Technol, Xuzhou 221116, Peoples R China
来源：
VACUUM | 2016年 / 130卷
关键词：
Ge; SrZrO3 (001); Adsorption; Surface phase diagram; First-principles calculations; AB-INITIO; 001; SURFACE; SRZRO3; SRTIO3; DIELECTRICS; INTERFACE; SILICON; BATIO3; GROWTH; FILMS;
D O I：
10.1016/j.vacuum.2016.05.015
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
High quality Ge/High-k perovskite oxide interface is essential to facilitate the high performance metal-oxide semiconductor field-effect transistors and monolithically integrated optoelectronics device performance. The atomic structure and electronic properties of perfect and defective Ge/SrZrO3 are investigated by first-principles calculations. Both SrO- and ZrO2-terminated surfaces can be formed for a comparable range of the ZrO2 chemical potential. We investigated systematically the Ge atomic initial adsorption on the SrZrO3 (001) substrate. The top sites of the oxygen atoms are favorable for 1/2 (1/3) monolayer Ge adsorption at SrO (ZrO2)-termination. The surface phase diagrams are presented by the calculated surface grand potential. The stable structure and effects of the intrinsic point defects are analyzed for the energetically favorable Ge/SrZrO3 (001) interfaces. (C) 2016 Elsevier Ltd. All rights reserved.
引用
收藏
页码：165 / 173
页数：9
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