Ab initio thermodynamics of oxygen vacancies and zinc interstitials in ZnO

Journal of Physical Chemistry Letters

Volumn 5, Issue 24, 2014, Pages 4238-4242

  Bjørheim, Tor S ^a   Kotomin, Eugene ^b,c  

^a UNIVERSITY OF OSLO   (Norway)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c UNIVERSITY OF LATVIA   (Latvia)

Author keywords

defects; DFT; oxygen vacancy; phonons; thermodynamics; zinc interstitial; ZnO

Indexed keywords

CALCULATIONS; DEFECTS; ENERGY GAP; II-VI SEMICONDUCTORS; MAGNETIC SEMICONDUCTORS; OPTOELECTRONIC DEVICES; OXIDE MINERALS; PHONONS; SEMICONDUCTING ZINC COMPOUNDS; SEMICONDUCTOR DEVICES; THERMODYNAMICS; WIDE BAND GAP SEMICONDUCTORS; ZINC; ZINC OXIDE;

AB INITIO THERMODYNAMICS; ELECTRICAL ACTIVITIES; EQUILIBRIUM CONCENTRATION; FINITE TEMPERATURES; FORMATION ENERGIES; FORMATION ENTHALPY; PHONON CALCULATION; ZINC INTERSTITIALS;

OXYGEN VACANCIES;

EID: 84918775166     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz5018812     Document Type: Article

References (30)

1. Thomas, D. G.; Lander, J. J. Hydrogen as a Donor in Zinc Oxide J. Chem. Phys. 1956, 25 (6) 1136-1142
2. 2O at High Temperatures J. Phys. Chem. C 2010, 114 (39) 16785-16792
3. Vines, L.; Monakhov, E. V.; Schifano, R.; Mtangi, W.; Auret, F. D.; Svensson, B. G. Lithium and Electrical Properties of ZnO J. Appl. Phys. 2010, 107 (10) 103707
4. Stehr, J. E.; Johansen, K. M.; Bjørheim, T. S.; Vines, L.; Svensson, B. G.; Chen, W. M.; Buyanova, I. A. Zinc-Vacancy-Donor Complex: A Crucial Compensating Acceptor in ZnO Phys. Rev. Appl. 2014, 2 (2) 021001
5. Janotti, A.; Van de Walle, C. G. Native Point Defects in ZnO Phys. Rev. B 2007, 76 (16) 165202
6. Oba, F.; Togo, A.; Tanaka, I.; Paier, J.; Kresse, G. Defect Energetics in ZnO: A Hybrid Hartree-Fock Density Functional Study Phys. Rev. B 2008, 77 (24) 245202
7. Zeng, Y. J.; Ye, Z. Z.; Xu, W. Z.; Li, D. Y.; Lu, J. G.; Zhu, L. P.; Zhao, B. H. Dopant Source Choice for Formation of p-Type ZnO:Li Acceptor Appl. Phys. Lett. 2006, 88 (6) 062107
8. Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Why Nitrogen Cannot Lead to p-Type Conductivity in ZnO Appl. Phys. Lett. 2009, 95 (25) 252105
9. Bjørheim, T. S.; Erdal, S.; Johansen, K. M.; Knutsen, K. E.; Norby, T. H and Li Related Defects in ZnO and Their Effect on Electrical Properties J. Phys. Chem. C 2012, 116 (44) 23764-23772
10. Harrison, S. E. Conductivity and Hall Effect of ZnO at Low Temperatures Phys. Rev. 1954, 93 (1) 52-62
11. Hutson, A. R. Hall Effect Studies of Doped Zinc Oxide Single Crystals Phys. Rev. 1957, 108 (2) 222-230
12. Thomas, D. G. Interstitial Zinc in Zinc Oxide J. Phys. Chem. Solids 1957, 3 (3-4) 229-237
13. Hagemark, K. I. Defect Structure of Zn-Doped ZnO J. Solid State Chem. 1976, 16 (3-4) 293-299
14. Lany, S.; Zunger, A.; Many-Body, G. W. Calculation of the Oxygen Vacancy in ZnO Phys. Rev. B 2010, 81 (11) 113201
15. 3: Emphasis on Phonon Contribution J. Phys. Chem. C 2013, 117 (27) 13776-13784
16. Clark, S. J.; Robertson, J.; Lany, S.; Zunger, A. Intrinsic Defects in ZnO Calculated by Screened Exchange and Hybrid Density Functionals Phys. Rev. B 2010, 81 (11) 115311
17. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47 (1) 558-561
18. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49 (20) 14251-14269
19. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total-Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6 (1) 15-50
20. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54 (16) 11169-11186
21. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868
22. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B 1998, 57 (3) 1505-1509
23. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118 (18) 8207-8215
24. Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals J. Chem. Phys. 2006, 125 (22) 224106
25. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50 (24) 17953-17979
26. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59 (3) 1758-1775
27. Albertsson, J.; Abrahams, S. C.; Kvick, A. Atomic Displacement, Anharmonic Thermal Vibration, Expansivity and Pyroelectric Coefficient Thermal Dependences in ZnO Acta Crystallogr., Sect. B 1989, 45 (1) 34-40
28. 2 at High Pressures Phys. Rev. B 2008, 78 (13) 134106
29. Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4 th ed.; The American Institute of Physics for the National Institute of Standards and Technology: New York, 1998.
30. 3 From First Principles Phys. Rev. B 2012, 85 (17) 174303