Abstract
Structural parameters and the electronic structure of wurtzite Zr x Al1−x N (0 ≤ x ≤ 1) have been investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) with the modified Becke–Johnson (mBJ) potential, which provides an improved value of the bandgap, as embodied in the WIEN2k code. We found that the calculated band structure shows that the crystal is a semiconductor with a direct bandgap for x = 0 (AlN) and metallic for x ≥ 0.25. The comparison of our results with the experimental and other theoretical calculations shows that the results obtained by mBJ are much superior to other theoretical techniques and are very close to the experimental ones.
Similar content being viewed by others
References
Knotek, O., Mqnz, W.D., Leyendecker, T.: J. Vac. Sci. Technol. A: Vac. Surf. Films 5, 2173 (1987)
Probst, J., Gbureck, U., Thull, R.: Surf. Coat. Technol. 148, 226 (2001)
Holleck, H.: Surf. Coat. Technol. 36, 151 (1988)
Lamni, R., Sanjins, R., Lvy, F.: Thin Solid Films 478, 170 (2005)
Escorcia-Salas, G.E., Sierra-Ortega, J., Martinez, J.A.R.: J. Micro-electron. 39, 579581 (2008)
Sheng, S.H., Zhang, R.F., Veprek, S.: Acta Mater. 56, 968 (2008)
Sierra-Ortega, J., Escorcia-Salas, G.E., Gutiérrez-Senior, E.D., Martinez, J.A.R.: J. Supercond. Nov. Magn. 26, 2451 (2013)
Gutiérrez-Senior, E.D., Martinez, J.A.R., Sierra-Ortega, J.: J. Supercond. Nov. Magn. 26, 2471 (2013)
Perdew, J.P., Wang, Y.: Phys. Rev. 46, 12947 (1992)
Koller, D., et al.: Phys. Rev. B 83, 195134 (2011)
Tran, F., Blaha, P.: Phys. Rev. Lett. 102, 226401 (2009)
Reshak, A.H., Parasyuk, O.V., Fedorchuk, A.O., Kamarudin, H., Auluck, S., Chysky, J.: J. Phys. Chem. B 117, 15220 (2013)
Kim, Y.-S., et al.: Phys. Rev. B 82, 205212 (2010)
Feng, W., et al.: Phys. Rev. B 82, 235121 (2010)
Singh, D.J.: Phys. Rev. B 82, 205102 (2010)
Becke, A.D., Roussel, M.R.: Phys. Rev. A 39, 3761 (1989)
Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2k, An augmented plane wave + local orbitals program for calculating crystal properties. Technische Universität Wien, Austria (2001)
Murnaghan, F.D.: Proc. Natl. Acad Sci. U. S. A. 30, 5390 (1944)
Monkhorst, H.J., Pack, J.D.: Phys. Rev. B 13, 5188 (1976)
Vegard, L.Z.: Physik 5, 17 (1921)
Stampfl, C., Van de Walle, C.G.: Phys. Rev. B 59, 5521 (1999)
Schulz, H., Thiemann, K.H.: Solid State Commun. 23, 815 (1977)
Tsubouchi, K., Sugai, K., Mikoshiba, N.: Ultrasonics Symposium Proceedings, p 1. IEEE, New York (1981)
Edgard, J.H.: Electronic Materials information Service (EMISE) Data Reviews Series, Institution Electrical Engineers (IEE), London (1994)
Serrano, E.J., Rubio, A.: Phys. Rev. B 62, 16612 (2000)
Cui, X.Y., Delley, B., Stampfl, C.: J. Appl. Phys. 108, 103701 (2010)
Berger, L.I.: Semiconductors Materials, p. 124. Chemical Rubber Company, New York (1997)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Belhachi, S. Accurate Bandgap of Zr x Al1−x N Using Modified Becke–Johnson (mBJ) Exchange Potential. J Supercond Nov Magn 31, 1545–1548 (2018). https://doi.org/10.1007/s10948-017-4364-2
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10948-017-4364-2