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
  • [1] First principles study of oxygen vacancy defects in tantalum pentoxide
    Ramprasad, R. (r.ramprasad@motorola.com), 1600, American Institute of Physics Inc. (94):
  • [2] First principles study of oxygen vacancy defects in tantalum pentoxide
    Ramprasad, R
    JOURNAL OF APPLIED PHYSICS, 2003, 94 (09) : 5609 - 5612
  • [3] Vacancy-like defects in a-Si: a first principles study
    Miranda, CR
    Antonelli, A
    da Silva, AJR
    Fazzio, A
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2004, 338 : 400 - 402
  • [4] First principles study of oxygen vacancy defects in amorphous SiO2
    Yue, Yunliang
    Song, Yu
    Zuo, Xu
    AIP ADVANCES, 2017, 7 (01)
  • [5] Investigation of self-doping in perovskites with vacancy defects based on first principles
    Yuan Hai-dong
    Zhou Long
    Su Jie
    Lin Zhen-hua
    Chang Jing-jing
    Hao Yue
    CHINESE OPTICS, 2019, 12 (05): : 1048 - 1056
  • [6] First-principles investigation of radiation induced defects in Si and SiC
    Windl, W
    Lenosky, TJ
    Kress, JD
    Voter, AF
    NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1998, 141 (1-4): : 61 - 65
  • [7] First-principles investigation of radiation induced defects in Si and SiC
    Los Alamos Natl Lab, Los Alamos, United States
    Nucl Instrum Methods Phys Res Sect B, 1-4 (61-65):
  • [8] First-principles investigation of oxygen interaction with hydrogen/helium/vacancy irradiation defects in Ti3AlC2
    Meng, Zhaocang
    Wang, Canglong
    Liu, Jitao
    Wang, Yinlong
    Zhu, Xiaolu
    Yang, Lei
    Huang, Liang
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (09) : 5340 - 5351
  • [9] Effect of oxygen vacancy defects on electronic and optical properties of MgO monolayers: First principles study
    Hazarika, Rituparna
    Kalita, Bulumoni
    MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2022, 286
  • [10] Improving lithium polysulfides adsorption by oxygen-vacancy defects: By first-principles calculation
    Zhang, Qi
    Chen, Yongqi
    Wang, Jin
    Lin, Zhiping
    Zhang, Xin
    Dong, Huafeng
    Wu, Fugen
    COMPUTATIONAL MATERIALS SCIENCE, 2023, 220
12345