First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide

We have performed density-functional theory calculations in conjunction with the climbing image nudged elastic band method in order to study the self-diffusion of oxygen in zinc oxide. To this end, we have derived the complete set of migration paths for vacancies as well as interstitials in wurtzite crystals and deduced expressions which provide the link to experimentally accessible tracer diffusion coefficients. The calculated migration barriers are consistent with annealing experiments on irradiated samples. We find that vacancy and interstitialcy mechanisms dominate under zinc and oxygen-rich conditions, respectively. This refutes the belief that vacancy mechanisms can be operational in experiments in oxygen-rich atmosphere. Our results provide the basis for the (re-)interpretation of diffusion experiments, and pave the way towards the development of reliable continuum models for device simulation.

[1]  A. Zunger,et al.  Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO , 2001 .

[2]  A. B. Lidiard,et al.  Atomic transport in solids , 1993 .

[3]  Kee-Joo Chang,et al.  Compensation mechanism for N acceptors in ZnO , 2001 .

[4]  G. Dalpian,et al.  Photoinduced cation interstitial diffusion in II-VI semiconductors , 2005 .

[5]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[6]  K. Hellwege,et al.  Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology , 1967 .

[7]  Payne,et al.  Periodic boundary conditions in ab initio calculations. , 1995, Physical review. B, Condensed matter.

[8]  A. Sabioni.  About the oxygen diffusion mechanism in ZnO. , 2004 .

[9]  G. Henkelman,et al.  A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives , 1999 .

[10]  A. Janotti,et al.  Oxygen vacancies in ZnO , 2005 .

[11]  F. Birch,et al.  Finite strain isotherm and velocities for single‐crystal and polycrystalline NaCl at high pressures and 300°K , 1978 .

[12]  C. Humphreys,et al.  Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study , 1998 .

[13]  David C. Look,et al.  Radiation Hardness of ZnO at Low Temperatures , 2004 .

[14]  R. Bechmann,et al.  Numerical data and functional relationships in science and technology , 1969 .

[15]  E. Alves,et al.  Damage formation and annealing at low temperatures in ion implanted ZnO , 2005 .

[16]  A. Zunger,et al.  Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors , 2005, cond-mat/0503018.

[17]  I. Lauder,et al.  Diffusion of oxygen in single crystal zinc oxide , 1970 .

[18]  G. D. Watkins,et al.  Defects produced in ZnO by 2.5-MeV electron irradiation at 4.2 K: Study by optical detection of electron paramagnetic resonance , 2004 .

[19]  Zhang,et al.  Microscopic origin of the phenomenological equilibrium "Doping limit Rule" in n-type III-V semiconductors , 2000, Physical review letters.

[20]  David C. Look,et al.  Introduction and recovery of point defects in electron-irradiated ZnO , 2005 .

[21]  E. L. Williams,et al.  II. Diffusion of zinc and oxygen in zinc oxide , 1959 .

[22]  J. Routbort,et al.  Oxygen Diffusion in Single-Crystal Zinc Oxide , 2005 .

[23]  Seiji Isotani,et al.  Energetics of native defects in ZnO , 2001 .

[24]  Patrick R. Briddon,et al.  Theory of Li in ZnO: A limitation for Li-based p -type doping , 2005 .

[25]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[26]  G. Henkelman,et al.  A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .

[27]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[28]  J. Tanaka,et al.  Oxygen Diffusion in Single- and Poly-Crystalline Zinc Oxides , 1999 .

[29]  Oxygen Diffusion in Pure and Doped ZnO , 2003 .

[30]  A. B. Lidiard,et al.  Atomic Transport in Solids: List of principal symbols , 1993 .

[31]  A. R. Cooper,et al.  APPLICATION OF A NONDESTRUCTIVE SINGLE-SPECTRUM PROTON ACTIVATION TECHNIQUE TO STUDY OXYGEN DIFFUSION IN ZINC OXIDE. , 1973 .

[32]  Zhang,et al.  Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion. , 1991, Physical review letters.

[33]  G. Vineyard.  Frequency factors and isotope effects in solid state rate processes , 1957 .

[34]  H. Morkoç,et al.  A COMPREHENSIVE REVIEW OF ZNO MATERIALS AND DEVICES , 2005 .

[35]  G. Ceder,et al.  First-principles study of native point defects in ZnO , 2000 .