The structure and electronic properties of Ge/SrZrO3

被引：3

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

页码：165 / 173

页数：9

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