First principles investigation of vacancy oxygen defects in Si

被引：23

作者：

Ewels, CP ^{[1
]}

Jones, R ^{[1
]}

Oberg, S ^{[1
]}

机构：

[1] UNIV LULEA,DEPT MATH,S-95187 LULEA,SWEDEN

来源：

ICDS-18 - PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON DEFECTS IN SEMICONDUCTORS, PTS 1-4 | 1995年 / 196-卷

关键词：

D O I：

10.4028/www.scientific.net/MSF.196-201.1297

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio techniques are used to study vacancy oxygen complexes in Si. Substitutional oxygen is found to be an off-site defect in agreement with experiment. It possesses one high frequency O-related LVM at 788 cm(-1). The VO2 defect has D-2d symmetry and only one O-related high frequency IR active mode at 807 cm(-1). The VO3 defect has three high frequency IR active modes. The V2O defect has one such LVM. These results provide strong support for the assignment of the 889 cm(-1) (300 K) local vibrational mode to VO2.

引用

收藏

页码：1297 / 1301

页数：5

相关论文

共 50 条

[21] First-Principles Investigation of the Effect of Vacancy Defects and Carbon Impurities on Thermal Conductivity of Uranium Mononitride (UN) [J].

Lan, Yulin ;

Rui, Tianhao ;

Ma, Zhuangzhuang ;

Lu, Linyuan ;

Wang, Yunhao ;

Yu, Yang ;

Deng, Mingxuan ;

Lan, Tianxing ;

Zhao, Zhekang ;

Wang, Junjie ;

Li, Congyi ;

Zhang, Haibin .

CRYSTALS, 2025, 15 (05)

[22] A first-principles investigation of hydrous defects and IR frequencies in forsterite: The case for Si vacancies [J].

Umemoto, Koichiro ;

Wentzcovitch, Renata M. ;

Hirschmann, Marc M. ;

Kohlstedt, David L. ;

Withers, Anthony C. .

AMERICAN MINERALOGIST, 2011, 96 (10) :1475-1479

[23] First-principles simulation of oxygen defects in silicon [J].

Nieminen, RM ;

Pesola, M ;

Lee, YJ ;

von Boehm, J .

COMPUTER SIMULATION STUDIES IN CONDENSED-MATTER PHYSICS XIII, 2001, 86 :101-110

[24] First-principles simulations of Si vacancy diffusion in erbium silicide [J].

Peng, G. W. ;

Feng, Y. P. ;

Bouville, M. ;

Chi, D. Z. ;

Huan, A. C. H. ;

Srolovitz, D. J. .

PHYSICAL REVIEW B, 2007, 76 (03)

[25] First principles calculations of oxygen vacancy passivation by fluorine in hafnium oxide [J].

Chen, Wei ;

Sun, Qing-Qing ;

Ding, Shi-Jin ;

Zhang, David Wei ;

Wang, Li-Kang .

APPLIED PHYSICS LETTERS, 2006, 89 (15)

[26] First-principles study of oxygen vacancy defects in orthorhombic Hf0.5Zr0.5O2/SiO2/Si gate stack [J].

Chai, Junshuai ;

Xu, Hao ;

Xiang, Jinjuan ;

Zhang, Yuanyuan ;

Zhou, Lixing ;

Zhao, Shujing ;

Tian, Fengbin ;

Duan, Jiahui ;

Han, Kai ;

Wang, Xiaolei ;

Luo, Jun ;

Wang, Wenwu ;

Ye, Tianchun ;

Guo, Yuzheng .

JOURNAL OF APPLIED PHYSICS, 2022, 132 (10)

[27] First-principles study of oxygen vacancy formation in strained oxides [J].

Kim, Inseo ;

Lee, Hyungwoo ;

Choi, Minseok .

JOURNAL OF APPLIED PHYSICS, 2022, 131 (07)

[28] First-principles study of the oxygen-vacancy in ferroelectric perovskites [J].

Park, CH ;

Chadi, DJ .

JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 1998, 32 :S143-S145

[29] First principles study of interactions of oxygen–carbon–vacancy in bcc Fe [J].

由园 ;

闫牧夫 ;

闫纪红 ;

孙刚 ;

王超 .

Chinese Physics B, 2019, (10) :451-465

[30] Vacancy trapping behaviors of oxygen in tungsten: A first-principles study [J].

Alkhamees, Abdullah ;

Zhou, Hong-Bo ;

Liu, Yue-Lin ;

Jin, Shuo ;

Zhang, Ying ;

Lu, Guang-Hong .

JOURNAL OF NUCLEAR MATERIALS, 2013, 437 (1-3) :6-10

← 1 2 3 4 5 →