Hostname: page-component-78c5997874-4rdpn Total loading time: 0 Render date: 2024-11-09T03:28:57.876Z Has data issue: false hasContentIssue false
  • English
  • Français

Migration of point defects and a defect pair in zinc oxide using the dimer method

Published online by Cambridge University Press:  25 May 2012

Dong Chen ,
Fei Gao ,
Mingdong Dong  and
Bo Liu
Dong Chen
Affiliation:
Department of Physics and Electronics, Institute of Photo-biophysics, Henan University, Kaifeng 475004, China
Fei Gao*
Affiliation:
Pacific Northwest National Laboratory, Richland, Washington 99352
Mingdong Dong
Affiliation:
Interdisciplinary Nanoscience Center (iNANO), University of Aarhus, Ny Munkegade, DK-8000, Aarhus C, Denmark
Bo Liu*
Affiliation:
Department of Physics and Electronics, Institute of Photo-biophysics, Henan University, Kaifeng 475004, China
*
a)Address all correspondence to these author. e-mail: fei.gao@pnl.gov,
b)e-mail: boliu@henu.edu.cn.
Get access

Abstract

The migration mechanism and the minimum energy path of vacancies, interstitials, and an interstitial–vacancy pair in zinc oxide have been studied by the dimer method. The in-plane and out-of-plane migrations of zinc and oxygen vacancies are anisotropic. The kick-out mechanism is energetically preferred to zinc and oxygen interstitials that can easily migrate through the ZnO crystal lattice. In addition, the migration process of an interstitial–vacancy pair as a complex of an octahedral oxygen interstitial and a zinc vacancy is dominated by an oxygen interstitial/zinc vacancy successive migration. The energy barriers indicate that the existence of oxygen interstitial in the defect pair can promote the mobility of zinc vacancy, whereas the migration of oxygen interstitial is slowed down due to the presence of zinc vacancy. In the end, we show a possible migration path of the interstitial–vacancy pair that can be dissociated through a set of displacement movements.

Type
Articles
Information
Journal of Materials Research , Volume 27 , Issue 17: Focus Issue: Oxide Semiconductors , 14 September 2012 , pp. 2241 - 2248
Copyright
Copyright © Materials Research Society 2012

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1.Dietl, T. and Ohno, H.: Ferromagnetic III–V and II–VI Semiconductors. MRS Bull. 28, 714 (2003).CrossRefGoogle Scholar
2.Kamilla, S.K. and Basu, S.: New semiconductor materials for magnetoelectronics at room temperature. Bull. Mater. Sci. 25, 541 (2002).CrossRefGoogle Scholar
3.Oba, F., Choi, M., Togo, A., and Tanaka, I.: Point defects in ZnO: An approach from first principles. Sci. Technol. Adv. Mater. 12, 034302 (2011).CrossRefGoogle ScholarPubMed
4.Nogueira, M., Sabioni, A., and Ferraz, W.: Zinc self-diffusion in ZnO. Defect Diffus. Forum 237–240, 163 (2005).CrossRefGoogle Scholar
5.Nogueira, M.A.d.N., Ferraz, W.B., and Sabioni, A.C.S.: Diffusion of the 65Zn radiotracer in ZnO polycrystalline ceramics. Mater. Res. 6, 167 (2003).CrossRefGoogle Scholar
6.Look, D.C., Claflin, B., Alivov, Y.I., and Park, S.J.: The future of ZnO light emitters. Phys. Status Solidi A 201, 2203 (2004).CrossRefGoogle Scholar
7.Vlasenko, L.S. and Watkins, G.D.: Optical detection of electron paramagnetic resonance for intrinsic defects produced in ZnO by 2.5-MeV electron irradiation in situ at 4.2 K. Phys. Rev. B 72, 035203 (2005).CrossRefGoogle Scholar
8.Vlasenko, L.S.: Magnetic resonance studies of intrinsic defects in ZnO: Oxygen vacancy. Appl. Magn. Res. 39, 103 (2010).CrossRefGoogle Scholar
9.Janotti, A. and Van de Walle, C.G.: New insights into the role of native point defects in ZnO. J. Cryst. Growth 287, 58 (2006).CrossRefGoogle Scholar
10.Erhart, P. and Albe, K.: Diffusion of zinc vacancies and interstitials in zinc oxide. Appl. Phys. Lett. 88, 201918 (2006).CrossRefGoogle Scholar
11.Erhart, P. and Albe, K.: First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide. Phys. Rev. B 73, 115207 (2006).CrossRefGoogle Scholar
12.Henkelman, G. and Jónsson, H.: Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J. Chem. Phys. 113, 9978 (2000).CrossRefGoogle Scholar
13.Henkelman, G. and Jónsson, H.: A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives. J. Chem. Phys. 111, 7010 (1999).CrossRefGoogle Scholar
14.Munro, L.J. and Wales, D.J.: Defect migration in crystalline silicon. Phys. Rev. B 59, 3969 (1999).CrossRefGoogle Scholar
15.Gao, F., Henkelman, G., Weber, W.J., Corrales, L.R., and Jónsson, H.: Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method. Nucl. Instrum. Methods Phys. Res., Sect. B 202, 1 (2003).CrossRefGoogle Scholar
16.Chen, D., Hu, W.Y., Gao, F., Deng, H.Q., and Sun, L.X.: Tungsten cluster migration on nanoparticles: Minimum energy pathway and migration mechanism. Eur. Phys. J. B 80, 31 (2011).CrossRefGoogle Scholar
17.Chen, D., Gao, F., Hu, W.Y., Hu, S.Y., Terentyev, D., Heinisch, H.L., Henager, C.H., and Khaleel, M.A.: Migration of Cr-vacancy clusters and interstitial Cr in α-Fe using the dimer method. Phys. Rev. B 81, 64101 (2010).CrossRefGoogle Scholar
18.Smith, W. and Forester, T.R.: DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package. J. Mol. Graphics 14, 136 (1996).CrossRefGoogle ScholarPubMed
19.Kulkarni, A.J., Zhou, M., and Ke, F.J.: Orientation and size dependence of the elastic properties of zinc oxide nanobelts. Nanotechnology 16, 2749 (2005).CrossRefGoogle Scholar
20.Binks, D.J. and Grimes, R.W.: Incorporation of monovalent ions in ZnO and their influence on varistor degradation. J. Am. Ceram. Soc. 76, 2370 (1993).CrossRefGoogle Scholar
21.Dai, L., Cheong, W.C.D., Sow, C.H., Lim, C.T., and Tan, V.B.C.: Molecular dynamics simulation of ZnO Nanowires: Size effects, defects, and super ductility. Langmuir 26, 1165 (2009).CrossRefGoogle Scholar
22.Janotti, A. and Van de Walle, C.G.: Native point defects in ZnO. Phys. Rev. B 76, 165202 (2007).CrossRefGoogle Scholar
23.Wardle, M.G., Goss, J.P., and Briddon, P.R.: Theory of Fe, Co, Ni, Cu, and their complexes with hydrogen in ZnO. Phys. Rev. B 72, 155108 (2005).CrossRefGoogle Scholar
24.Huang, G., Wang, C., and Wang, J.: First-principles study of diffusion of oxygen vacancies and interstitials in ZnO. J. Phys. Condens. Matter 21, 195403 (2009).CrossRefGoogle ScholarPubMed