Research PapersNo Access

Analysis of electrical and magnetic properties of zinc oxide: A quantum mechanical study

Freddy Marcillo

Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja Apartado 11-01-608, Loja, Ecuador

Titulación de Ingeniería Química, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador

Search for more papers by this author

Luis Villamagua

Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja Apartado 11-01-608, Loja, Ecuador

Departamento de Química y Ciencias Exactas, Universidad Técnica Particular de Loja Apartado 11-01-608, Loja, Ecuador

E-mail Address: lmvillamagua@utpl.edu.ec

Search for more papers by this author

, and

Arvids Stashans

http://orcid.org/0000-0001-8166-4607

Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja Apartado 11-01-608, Loja, Ecuador

E-mail Address: sauleskalns2@yahoo.co.uk

Corresponding author.

Search for more papers by this author

https://doi.org/10.1142/S0217979217501119Cited by:10 (Source: Crossref)

Abstract

Density functional theory (DFT) and generalized gradient approximation (GGA) have been employed to study origins of the intrinsic $n$ $n$ -type electrical conductivity in the zinc oxide. Hubbard-like term has been introduced to provide a better description for the Zn 3 $d$ $d$ electrons. Two intrinsic point defects, namely oxygen vacancy and hydrogen impurity, were taken into consideration. Results on conductivity are analyzed using density of states patterns for different configurations of defects. Microstructure and local magnetic moments are studied as well. The obtained results clearly indicate that oxygen vacancy does not and cannot be responsible for the intrinsic $n$ $n$ -type electrical conductivity whereas inserted hydrogen atoms tend to lose its only valence electron, which in turn becomes a free electron contributing towards the $n$ $n$ -type conductivity.

Keywords:

PACS: 71.15.Mb, 71.20.-b, 71.55.-i, 72.90.+y

You currently do not have access to the full text article.
Recommend the journal to your library today!

References

1. H. Morkoç and Ü. Özgür, Zinc Oxide: Fundamentals, Materials and Device Technology (John Wiley & Sons, New Jersey, 2008). Google Scholar
2. Q. Wang et al., Phys. Rev. B 77, 2054111 (2008). Google Scholar
3. I. I. Y. Bu, J. Alloys Compd. 509, 2874 (2011). Crossref, Web of Science, Google Scholar
4. G. A. Shi et al., Appl. Phys. Lett. 85, 5601 (2004). Crossref, Web of Science, ADS, Google Scholar
5. X. Jiang et al., Appl. Phys. Lett. 83, 1875 (2003). Crossref, Web of Science, ADS, Google Scholar
6. K. Ellmer, A. Klein and B. Rech, Transparent Conductive Zinc Oxide: Basics and Applications in Thin Film Solar Cells (Springer Science & Business Media, New York, 2007). Google Scholar
7. K. Ueda, H. Tabata and T. Kawai, Appl. Phys. Lett. 79, 988 (2001). Crossref, Web of Science, ADS, Google Scholar
8. M. S. Park and B. Min, Phys. Rev. B 68, 2244361 (2003). Google Scholar
9. A. Janotti and C. G. van de Walle, Appl. Phys. Lett. 87, 122102 (2005). Crossref, Web of Science, ADS, Google Scholar
10. D. C. Look, J. W. Hemsky and J. Sizelove, Phys. Rev. Lett. 82, 2552 (1999). Crossref, Web of Science, ADS, Google Scholar
11. X. Si et al., Mater. Des. 87, 969 (2015). Crossref, Web of Science, Google Scholar
12. A. Kohan et al., Phys. Rev. B. 61, 15019 (2000). Crossref, Web of Science, ADS, Google Scholar
13. D. C. Look et al., Phys. Rev. Lett. 95, 225502 (2005). Crossref, Web of Science, ADS, Google Scholar
14. G. Y. Huang, C. Y. Wang and J. T. Wang, J. Phys.: Condens. Matter. 21, 195403 (2009). Crossref, Web of Science, ADS, Google Scholar
15. Y. S. Kim and C. H. Park, Phys. Rev. Lett. 102, 086403 (2009). Crossref, Web of Science, ADS, Google Scholar
16. L. Villamagua et al., AIP Adv. 6, 115217 (2016). Crossref, Web of Science, ADS, Google Scholar
17. C. G. van de Walle, Phys. Rev. Lett. 85, 1012 (2000). Crossref, Web of Science, ADS, Google Scholar
18. J. Wang et al., ACS Appl. Mater. 4, 4024 (2012). Crossref, Web of Science, Google Scholar
19. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). Crossref, Web of Science, ADS, Google Scholar
20. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). Crossref, Web of Science, ADS, Google Scholar
21. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). Crossref, Web of Science, ADS, Google Scholar
22. B. E. Sernelius et al., Phys. Rev. B 37, 10244 (1988). Crossref, Web of Science, ADS, Google Scholar
23. A. Stashans and K. Rivera, Chin. Phys. Lett. 33, 097102 (2016). Crossref, Web of Science, Google Scholar
24. L. Villamagua et al., Chem. Phys. 452, 71 (2015). Crossref, Web of Science, ADS, Google Scholar
25. F. Leiter et al., Physica B 340, 20 (2003). Google Scholar
26. S. Banerjee et al., Appl. Phys. Lett. 91, 182501 (2007). Crossref, Web of Science, ADS, Google Scholar
27. C. Hu, Modern Semiconductor Devices for Integrated Circuits (Prentice Hall, New York, 2010). Google Scholar
28. L. Po-Ming et al., J. Phys. Chem. C 120, 4211 (2016). Google Scholar
29. T. Minami, H. Nanto and S. Takata, Appl. Phys. Lett. 41, 958 (1982). Crossref, Web of Science, ADS, Google Scholar
30. T. Minami et al., J. Cryst. Growth 117, 370 (1992). Crossref, Web of Science, ADS, Google Scholar
31. T. Minami, MRS Bull. 25, 38 (2000). Crossref, Web of Science, ADS, Google Scholar
32. K. Ellmer, J. Phys. D: Appl. Phys. 34, 3097 (2001). Crossref, Web of Science, ADS, Google Scholar