Skip to main content Accessibility help
×
Home

Ab initio Study of the Hydrogen Molecule on ZnO Surfaces

  • Po-Liang Liu (a1), Yen-Ting Wu (a1) and Yu-Jin Siao (a1)

Abstract

We conduct first-principles total-energy density functional calculations to study the interaction of H2 on ZnO surfaces. Four surface models of Zn-terminated (0001)-, O-terminated (0001)-, , and oriented ZnO planes in the presence of H2 are evaluated. The relative stability of four different surface models is examined as a function of the chemical potentials of oxygen and hydrogen. We find that only surfaces of O-terminated (0001)-oriented ZnO models exhibit active sites for the dissociation of H2, which in turn enables the formation of water from dissociative chemisorption of 2H on the O-terminated ZnO(0001) surface. The surface energy of O-terminated ZnO(0001) surface in the presence of water was found to be negative under the O-rich and H-rich condition. The findings agree with the experimental observations that ZnO epitaxial layers are easily etched by hydrogen at typical growth temperatures.

Copyright

References

Hide All
1. Nakahara, K., Tanabe, T., Takasu, H., Fons, P., Iwatal, K., Yamadal, A., Matsubara, K., Hunger, R. and Niki, S., Jpn. J. Appl. Phys. 40, 250 (2001).
2. Tsukazaki, A., Ohtomo, A., Onuma, T., Ohtani, M., Makino, T., Sumiya, M., Ohtani, K., Chichibu, S. F., Fuke, S., Segawa, Y., Ohno, H., Koinuma, H. and Kawasaki, M., Nat. Mater. 4, 42 (2005).
3. Zhao, B., Yang, H., Du, G., Miao, G., Zhang, Y., Gao, Z., Yang, T., Wang, J., Li, W., Ma, Y., Yang, X., Liu, B., Liu, D., and Fang, X., J. Cryst. Growth 258, 130 (2003).
4. Dai, J., Liu, H., Fang, W., Wang, L., Pu, Y., Chen, Y., and Jiang, F., J. Cryst. Growth 283, 93 (2005).
5. Smith, T. P., Mecouch, W. J., Miraglia, P. Q., Roskowski, A. M., Hartlieb, P. J., and Davis, R. F., J. Cryst. Growth 257, 255 (2003).
6. Pan, C.J., Tu, C.W., Tun, C.J., Lee, C.C., Chi, G.C., J. Cryst. Growth 305, 133 (2007).
7. Hong, S.-K., Ko, H.-J., Chen, Y., Hanada, T., and Yao, T., J. Cryst. Growth, 214/215 81 (2000).
8. Ko, H. J., Chen, Y. F., Hong, S. K., Wenisch, H., Yao, T., and Look, D. C., Appl. Phys. Lett. 77, 3761 (2000).
9. Lin, C.-W., Ke, D.-J., Chao, Y.-C., Chang, L., Liang, M.-H., and Ho, Y.-T., J. Cryst. Growth 298, 472 (2007).
10. Ougazzaden, A., Rogers, D.J., Hosseini Teherani, F., Moudakir, T., Gautier, S., Aggerstam, T., Ould Saad, S., Martin, J., Djebbour, Z., Durand, O., Garry, G., Lusson, A., McGrouther, D. and Chapman, J.N., J. Cryst. Growth 310, 944 (2008).
11. Rogers, D. J., Hosseini Teherani, F., Ougazzaden, A., Gautier, S., Divay, L., Lusson, A., Durand, O., Wyczisk, F., Garry, G., Monteiro, T., Correira, M. R., Peres, M., Neves, A., McGrouther, D., Chapman, J. N. and Razeghi, M., Appl. Phys. Lett. 91, 071120 (2007).
12. Liu, P.-L., Chizmeshya, A. V. G., Kouvetakis, J., and Tsong, I. S. T., Phys. Rev. B, 72, 245335 (2005).
13. Liu, P.-L., Chizmeshya, A. V. G., and Kouvetakis, J., Phys. Rev. B, 77, 035326 (2008).
14. Meyer, B., Phys. Rev. B 69, 045416 (2004).
15. Liu, P.-L. and Siao, Y.-J., Scripta Mater. 64, 483 (2011).
16. Vanderbilt, D., Phys. Rev. B 41, 7892 (1990).
17. Perdew, J. P. and Wang, Y., Phys. Rev. B 45, 13244 (1992).
18. Perdew, J. P., Chevary, J. A., Vosko, S. H.. Jackson, K. A., Petersen, M. R., and Fiolhais, C., Phys. Rev. B 46, 6671 (1992).
19. Kresse, G. and Furthmüller, J., Phys. Rev. B 54, 11169 (1996).
20. Kresse, G. and Furthmüller, J., Comput. Mater. Sci. 6, 15 (1996).
21. Kresse, G. and Hafner, J., J. Phys. Condens. Matter. 6, 8245 (1994).
22. Kresse, G. and Joubert, J., Phys. Rev. B 59, 1758 (1999).

Keywords

Ab initio Study of the Hydrogen Molecule on ZnO Surfaces

  • Po-Liang Liu (a1), Yen-Ting Wu (a1) and Yu-Jin Siao (a1)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed