AB-INITIO CALCULATIONS OF THE DIELECTRIC CONSTANT, OPTICAL ABSORPTION AND THE REFRACTIVE INDEX OF ZN1-XBEXO ALLOY

  • SAID LAKEL Laboratory of physical materials - University of LAGHOUAT – BP 37G, Laghouat, Algeria Laboratory of Metallic and Semiconducting Materials, University of Biskra, Algeria
  • FATIMA ELHAMRA Laboratory of Metallic and Semiconducting Materials, University of Biskra, Algeria
  • M IBRIR Laboratory of Physics of Materials and its Applications,University of Msila, Algeria.
  • K ALMI Laboratory of physical materials - University of LAGHOUAT – BP 37G, Laghouat, Algeria

Résumé

The optical properties of Zn1-xBexO were studied by first principle method using the density functional theory. The dielectric function and optical constants are calculated using PP-PW method within the generalized gradient approximation (GGA). The theoretical calculated optical properties yield a static dielectric constant for Zn1-xBexO are 4.08, 3.86, 3.60, 3.12 and 2.85 along polarization direction (001). It indicates that the static dielectric constants reduce with increasing Be concentration. However a static refractive indices for Zn1-xBexO are found to be 2.05, 1.98, 1.88, 1.77 and 1.70 with the increasing x, respectively. The obtained results agree well with the available theoretical and experimental values. 

Références

[1] K. Keis, E. Magnusson, H. Lindström, S.-E. Lindquist, A. Hagfeldt,. Solar energy materials and solar cells 73 (1) (2002) 51–58.
[2] N. Golego, S. A. Studenikin and M. Cocivera, J. Electrochem. Soc., 147 (2000) 1592–1594.
[3] M.H. Huang, S. Mao, H. Feick, H. Yan, Y. Wu, H. Kind, E. Weber, R. Russo, P. Yang Science 292 (2001) 1897—1899.
[4] J.C. Johnson, H. Yan, R.D. Schaller, L.H. Haber, R.J. Saykally and P. Yang, Single nanowire lasers, J. Phys. Chem. B, 105(2001) 11387.
[5] M. Sanati,G. L.W. Hart and A. Zunger 2003 Phys. Rev. B 68 155210.
[6] A. Ohtomo, M. Kawasaki, I. Ohkubo, H. Koinuma, T. Yasuda and Y. Segawa 1999 Appl. Phys. Lett. 75 980.
[7] Y. R.Ryu, T. S. Lee, J. A. Lubguban, A.B.Corman,H. W. White, J. H. Leem, M. S. Han, Y. S. Park, C. J. Youn and W J Kim 2006 Wide-band gap oxide alloy: BeZnO Appl. Phys. Lett. 88 052103.
[8] W. J. Kim, J. H.Leem, M. S. Han, I.W. Park, Y. R. Ryu and T. S. Lee , 2006 J. Appl. Phys. 99096104.
[9] M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. P ickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys.: Condens. Mat. 14 (2002) 2717.
[10] W. Kohn, L. Sham, Phys. Rev. A 140 (1965) 1133.
[11] P.L. Mao, B. Yu, Z. Liu, F. Wang, Y. Ju, J. Magn. Alloy 1 (2013) 256.
[12] D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45 (1980) 566.
[13] J.P. Perdew, A. Zunger, Phys. Rev. B 23 (1981) 5048.
[14] D.R. Hamann, M. Schluter, C. Chiang, Phys. Rev. Lett 43 (1979) 1494–1497.
[15] F. Wooten, “Optical properties of solids,” Acdemic Press, New York, 1972.
[16] S. Loughin, R H French, L K De Noyer, W-Y Ching and Y-N Xu, Journal of Physics D: Applied Physics, Vol. 29(1996) 1740-1750.
[17] F. Decremps, F. Datchi, A.M. Saitta, A. Polian, S. Pascarelli, A.D. Cicco, J.P. Itie, F. Baudelet, Phys. Rev. B 68 (2003) 104101.
[18] A. Schleife, F. Fuchs, J. Furthm ller, F. Bechstedt, Phys. Rev. B 73(2006) 245212.
[19] Zheng Yongping, Chen Zhigao, Lu Yu, Wu Qingyun, Weng Zhenzhen and Huang Zhigao. J. Semicond 29(12) , 2316-2321 (2008).
[20] R.M. Hazen, L.W. Finger, J. Appl. Phys. 59 (1986) 3728.
[21] S. Nazir, N. Ikrama, B. Amin, M. Tanveer , A. Shaukat and Y Saeed 2009 J. Phys. and Chem. of Solid. 70 874.
[22] D.Groh, R. Pandey, M.B. Sahariah, E. Amzallag, I Baraille and R¶erat M 2009 J. Phys. and Chem. of Solid. 70 789.
[23] Penn D R 1962 Phys. Rev. 128 2093.
[24] R. Goldhahn, J. Scheiner, S. Shokhovets, T Frey,U Ko Ehler,D. J. As and K. Lischkam 1999 Phys. Status Solidi (B) 216 265.
[25] Yen T S, Kuo C K, Han W L, Qui Y H and Huang Y Z 1983 J. Am. Ceram. Soc. 66 860.
Publiée
2016-01-19
Comment citer
LAKEL, SAID et al. AB-INITIO CALCULATIONS OF THE DIELECTRIC CONSTANT, OPTICAL ABSORPTION AND THE REFRACTIVE INDEX OF ZN1-XBEXO ALLOY. Courrier du Savoir, [S.l.], v. 20, jan. 2016. ISSN 1112-3338. Disponible à l'adresse : >https://revues.univ-biskra.dz/index.php/cds/article/view/1455>. Date de consultation : 19 avr. 2024
Rubrique
Articles