| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
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 |
|
|
|
|
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 Eα' 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.
|
Received: 22 January 2020
Revised: 09 February 2020
Accepted manuscript online:
|
|
PACS:
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
| |
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)
|
|
| Fund: 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). |
Corresponding Authors:
Bao-Hua Zhou, Xu Zuo
E-mail: z_baohua@126.com;xzuo@nankai.edu.cn,xzuonku@qq.com
|
Cite this article:
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 2020 Chin. Phys. B 29 047103
|
| [1] |
Schwank J R, Shaneyfelt M R, Fleetwood D M, Felix J A, Dodd P E, Paillet P and Ferlet-Cavrois V 2008 IEEE Trans. Nucl. Sci. 55 1833
|
| [2] |
Johnston A H, Swimm R T and Miyahira T F 2010 IEEE Trans. Nucl. Sci. 57 3279
|
| [3] |
Witczak S C, Lacoe R C, Osborn J V, Hutson J M and Moss S C 2005 IEEE Trans. Nucl. Sci. 52 2602
|
| [4] |
Enlow E W, Pease R L, Combs W, Schrimpf R D and Nowlin R N 1991 IEEE Trans. Nucl. Sci. 38 1342
|
| [5] |
Shaneyfelt M R, Pease R L, Schwank J R, Maher M C, Hash G L, Fleetwood D M, Dodd P E, Reber C A, Witczak S C, Riewe L C, Hjalmarson H P, Banks J C, Doyle B L and Knapp J A 2002 IEEE Trans. Nucl. Sci. 49 3171
|
| [6] |
Boch J, Fleetwood D M, Schrimpf R D, Cizmarik R R and Saigne F 2003 IEEE Trans. Nucl. Sci. 50 2335
|
| [7] |
Shaneyfelt M R, Pease R L, Maher M C, Schwank J R, Gupta S, Dodd P E and Riewe L C 2003 IEEE Trans. Nucl. Sci. 50 1784
|
| [8] |
Blöchl P E 2000 Phys. Rev. B 62 6158
|
| [9] |
Yue Y, Song Y and Zuo X 2018 Chin. Phys. B 27 037102
|
| [10] |
Uchino T and Yoko T 2006 Phys. Rev. B 74
|
| [11] |
Lu Z Y, Nicklaw C J, Fleetwood D M, Schrimpf R D and Pantelides S T 2002 Phys. Rev. Lett. 89 285505
|
| [12] |
Yue Y, Li P, Song Y and Zuo X 2018 J. Non-Cryst. Solids 486 1
|
| [13] |
Sheikholeslam S A, Manzano H, Grecu C and Ivanov A 2016 J. Mater. Chem. C 4 8104
|
| [14] |
Plimpton S 1995 J. Comput. Phys. 117 1
|
| [15] |
Fogarty J C, Aktulga H M, Grama A Y, van Duin A C and Pandit S A 2010 J. Chem. Phys. 132 174704
|
| [16] |
van Duin A C T, Dasgupta S, Lorant F and Goddard W A 2001 J. Phys. Chem. A 105 9396
|
| [17] |
Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A and Haak J R 1984 J. Phys. Chem. 81 3684
|
| [18] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [19] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
| [20] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
| [21] |
Alkauskas A, Broqvist P, Devynck F and Pasquarello A 2008 Phys. Rev. Lett. 101 106802
|
| [22] |
Giacomazzi L, Martin-Samos L, Boukenter A, Ouerdane Y, Girard S and Richard N 2014 Phys. Rev. B 90
|
| [23] |
Stirling A, Pasquarello A, Charlier J and Car R 2000 Phys. Rev. Lett. 85 2773
|
| [24] |
Al-Shami A, Lakhal M, Hamedoun M, El Kenz A, Benyoussef A, Loulidi M, Ennaoui A and Mounkachi O 2018 Sol. Energy Mater. Sol. Cells 180 266
|
| [25] |
Grote C and Berger R F 2015 J. Phys. Chem. C 119 22832
|
| [26] |
Zhou W, Liu Y, Yang Y and Wu P 2014 J. Phys. Chem. C 118 6448
|
| [27] |
El-Sayed A M, Watkins M B, Grasser T, Afanas'ev V V and Shluger A L 2015 Phys. Rev. Lett. 114 115503
|
| [28] |
Le Roux S and Petkov V 2010 J. Appl. Crystallogr. 43 181
|
| [29] |
Guttman L 1990 J. Non-Cryst. Solids 116 145
|
| [30] |
Trachenko K and Dove M T 2003 Phys. Rev. B 67
|
| [31] |
Rino J P, Ebbsjö I, Kalia R K, Nakano A and Vashishta P 1993 Phys. Rev. B 47 3053
|
| [32] |
Mozzi R L and Warren B E 1969 J. Appl. Crystallogr. 2 164
|
| [33] |
Grunthaner F J and Grunthaner P J 1986 Mater. Sci. Rep. 1 65
|
| [34] |
Griscom D L 1977 J. Non-Cryst. Solids 24 155
|
| [35] |
Dupree E and Pettifer R F 1984 Nature 308 523
|
| [36] |
Pedone A, Malavasi G, Menziani M C, Segre U and Cormack A N 2008 Chem. Mater. 20 4356
|
| [37] |
Kuo C L, Lee S and Hwang G S 2008 Phys. Rev. Lett. 100 076104
|
| [38] |
Wei Q, Zhang Q, Yan H, Zhang M and Zhang J 2018 Mater. Res. Bull. 102 1
|
| [39] |
Bahramy M S, Sluiter M H F and Kawazoe Y 2006 Phys. Rev. B 73
|
| [40] |
Stesmans A, Jivanescu M and Afanas'ev V V 2011 Europhys. Lett. 93 16002
|
| [41] |
Buscarino G, Agnello S and Gelardi F M 2006 Phys. Rev. Lett. 97 135502
|
| [42] |
Uchino T, Takahashi M and Yoko T 2001 Phys. Rev. Lett. 86 1777
|
| [43] |
Donadio D, Bernasconi M and Boero M 2001 Phys. Rev. Lett. 87 195504
|
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
