Ab initio calculations on oxygen vacancy defects in strained amorphous silica

doi:10.1088/1674-1056/ab75db

中国物理B ›› 2020, Vol. 29 ›› Issue (4): 47103-047103.doi: 10.1088/1674-1056/ab75db

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Ab initio calculations on oxygen vacancy defects in strained amorphous silica

Bao-Hua Zhou(周保花), Fu-Jie Zhang(张福杰), Xiao Liu(刘笑), Yu Song(宋宇), Xu Zuo(左旭)

1 College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071, China;
2 Microsystem and Terahertz Research Center, China Academy of Engineering Physics, Chengdu 610200, China;
3 Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621999, China;
4 Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin, Tianjin 300350, China

收稿日期:2020-01-22 修回日期:2020-02-09 出版日期:2020-04-05 发布日期:2020-04-05
通讯作者: Bao-Hua Zhou, Xu Zuo E-mail:z_baohua@126.com;xzuo@nankai.edu.cn,xzuonku@qq.com
基金资助:
Project supported by the Science Challenge Project, China (Grant No. TZ2016003-1-105) and the CAEP Microsystem and THz Science and Technology Foundation (Grant No. CAT201501).

Ab initio calculations on oxygen vacancy defects in strained amorphous silica

Bao-Hua Zhou(周保花)¹, Fu-Jie Zhang(张福杰)¹, Xiao Liu(刘笑)¹, Yu Song(宋宇)^2,3, Xu Zuo(左旭)^1,4

1 College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071, China;
2 Microsystem and Terahertz Research Center, China Academy of Engineering Physics, Chengdu 610200, China;
3 Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621999, China;
4 Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin, Tianjin 300350, China

Received:2020-01-22 Revised:2020-02-09 Online:2020-04-05 Published:2020-04-05
Contact: Bao-Hua Zhou, Xu Zuo E-mail:z_baohua@126.com;xzuo@nankai.edu.cn,xzuonku@qq.com
Supported by:
Project supported by the Science Challenge Project, China (Grant No. TZ2016003-1-105) and the CAEP Microsystem and THz Science and Technology Foundation (Grant No. CAT201501).

摘要/Abstract

摘要： The effects of uniaxial tensile strain on the structural and electronic properties of positively charged oxygen vacancy defects in amorphous silica (a-SiO₂) are systematically investigated using ab-initio calculation based on density functional theory. Four types of positively charged oxygen vacancy defects, namely the dimer, unpuckered, and puckered four-fold (4×), and puckered five-fold (5×) configurations have been investigated. It is shown by the calculations that applying uniaxial tensile strain can lead to irreversible transitions of defect structures, which can be identified from the fluctuations of the curves of relative total energy versus strain. Driven by strain, a positively charged dimer configuration may relax into a puckered 5×configuration, and an unpuckered configuration may relax into either a puckered 4×configuration or a forward-oriented configuration. Accordingly, the Fermi contacts of the defects remarkably increase and the defect levels shift under strain. The Fermi contacts of the puckered configurations also increase under strain to the values close to that of E_α' center in a-SiO₂. In addition, it is shown by the calculations that the relaxation channels of the puckered configurations after electron recombination are sensitive to strain, that is, those configurations are more likely to relax into a two-fold coordinated Si structure or to hold a puckered structure under strain, both of which may raise up the thermodynamic charge-state transition levels of the defects into Si band gap. As strain induces more puckered configurations with the transition levels in Si band gap, it may facilitate directly the development of oxide charge accumulation and indirectly that of interface charge accumulation by promoting proton generation under ionization radiation. This work sheds a light on understanding the strain effect on ionization damage at an atomic scale.

关键词: amorphous silica, first-principles calculation, strain, oxygen vacancy defects

Abstract: The effects of uniaxial tensile strain on the structural and electronic properties of positively charged oxygen vacancy defects in amorphous silica (a-SiO₂) are systematically investigated using ab-initio calculation based on density functional theory. Four types of positively charged oxygen vacancy defects, namely the dimer, unpuckered, and puckered four-fold (4×), and puckered five-fold (5×) configurations have been investigated. It is shown by the calculations that applying uniaxial tensile strain can lead to irreversible transitions of defect structures, which can be identified from the fluctuations of the curves of relative total energy versus strain. Driven by strain, a positively charged dimer configuration may relax into a puckered 5×configuration, and an unpuckered configuration may relax into either a puckered 4×configuration or a forward-oriented configuration. Accordingly, the Fermi contacts of the defects remarkably increase and the defect levels shift under strain. The Fermi contacts of the puckered configurations also increase under strain to the values close to that of E_α' center in a-SiO₂. In addition, it is shown by the calculations that the relaxation channels of the puckered configurations after electron recombination are sensitive to strain, that is, those configurations are more likely to relax into a two-fold coordinated Si structure or to hold a puckered structure under strain, both of which may raise up the thermodynamic charge-state transition levels of the defects into Si band gap. As strain induces more puckered configurations with the transition levels in Si band gap, it may facilitate directly the development of oxide charge accumulation and indirectly that of interface charge accumulation by promoting proton generation under ionization radiation. This work sheds a light on understanding the strain effect on ionization damage at an atomic scale.

Key words: amorphous silica, first-principles calculation, strain, oxygen vacancy defects

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 61.72.Hh (Indirect evidence of dislocations and other defects (resistivity, slip, creep, strains, internal friction, EPR, NMR, etc.)) 61.80.Az (Theory and models of radiation effects)

周保花, 张福杰, 刘笑, 宋宇, 左旭. Ab initio calculations on oxygen vacancy defects in strained amorphous silica[J]. 中国物理B, 2020, 29(4): 47103-047103.

Bao-Hua Zhou(周保花), Fu-Jie Zhang(张福杰), Xiao Liu(刘笑), Yu Song(宋宇), Xu Zuo(左旭). Ab initio calculations on oxygen vacancy defects in strained amorphous silica[J]. Chin. Phys. B, 2020, 29(4): 47103-047103.

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Ab initio calculations on oxygen vacancy defects in strained amorphous silica

Ab initio calculations on oxygen vacancy defects in strained amorphous silica

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