Physical Properties of the ZnxCd1-x Se Alloys: Ab-Initio Method


The present work performs self-consistent ab initio full-potential linear muffin-tin orbital (FP-LMTO) method to study the structural and electronic properties of the ternary ZnxCd1-xSe alloy, based on density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the exchange-correlation potential calculation. The ground-state properties are determined for the bulk materials CdSe, ZnSe and their alloy in cubic phase. In particular, the lattice constant, bulk modulus, electronic band structures and effective mass. We mainly showed deviation of the lattice parameter and bulk modulus from Vegard’s law of our alloys. We also presented the microscopic origins of the gap bowing using the approach of Zunger et al. The results are compared with other theoretical calculations and experimental data and are in reasonable agreement.

Share and Cite:

M. Ameri, M. Fodil, F. Aoumeur-Benkabou, Z. Mahdjoub, F. Boufadi and A. Bentouaf, "Physical Properties of the ZnxCd1-x Se Alloys: Ab-Initio Method," Materials Sciences and Applications, Vol. 3 No. 11, 2012, pp. 768-778. doi: 10.4236/msa.2012.311112.

Conflicts of Interest

The authors declare no conflicts of interest.


[1] S. Coe, W.-K. Woo, M. Bawendi and V. Bulovic, “Elec troluminescence from Single Monolayers of Nanocrystals in Molecular Organic Devices,” Nature, Vol. 420, 2002, pp. 800-803. doi:10.1038/nature01217
[2] N. Tessler, et al., “Efficient Near-Infrared Polymer Nano crystal Light-Emitting Diodes,” Science, Vol. , No. , 2002, pp. 1506-1508. doi:10.1126/science.1068153
[3] D. Gal, G. Hodes, D. Hariskos, D. Braunger and H.-W. Schock, “Size-Quantized CdS Films in Thin Film CuInS2 Solar Cells,” Applied Physics Letters, Vol. 73, 1998, p. 3135. doi:10.1063/1.122697
[4] W. U. Huynh, J. J. Dittmer and A. P. Alivisato, “Hybrid Nanorod-Polymer Solar Cells,” Science, Vol. 295, 2002, pp. 2425-2427. doi:10.1126/science.1069156
[5] V. L. Colvin, M. C. Schlamp and A. P. Alivisatos, “Light Emitting-Diodes Made from Cadmium Selenide Nano crystals and a Semiconducting Polymer,” Nature, Vol. 370, No. 6488, 1994, pp. 354-357. doi:10.1038/370354a0
[6] B. O. Dabbousi, M. G. Bawendi and O. O. Rubner, “Elec troluminescence from CdSe Quantum-Dot/Polymer Com posites,” Applied Physics Letters, Vol. 66, 1995, pp. 1316-1318. doi:10.1063/1.113227
[7] B. O’Regan and M. Gr?tzel, “A Low-Cost, High-Effi ciency Solar Cell Based on Dye-Sensitized Colloidal TiO2 Films,” Nature, Vol. 353, 1991, pp. 737-740. doi:10.1038/353737a0
[8] N. C. Greenham, X. Peng and A. P. Alivisatos, “Charge Separation and Transport in Conjugated Polymer/Cad mium Selenide Nanocrystal Composites Studied by Pho toluminescence Quenching and Photoconductivity,” Syn thetic Metals, Vol. 84, No. 2, 1997, pp. 545-546. doi:10.1016/S0379-6779(97)80852-1
[9] C. G. Van de Walle, “Wide-Band-Gap Semiconductors,” North Holland, Amsterdam, 1993.
[10] J. K. Jaiswal, et al., “Long-Term Multiple Color Imaging of Live Cells Using Quantum Dot Bioconjugates,” Nature Biotechnology, Vol. 21, 2003, p. 47. doi:10.1038/nbt767
[11] H. Jeon, J. Ding, W. Patterson, A. V. Nurmikko, W. Xie, D. C. Grillo, M. Kobayashi and R. L. Gunshor, “Blue Green Injection Laser Diodes in (Zn, Cd )Se/ZnSe Quan tum Wells,” Applied Physics Letters, Vol. 59, 1991, p. 3619. doi:10.1063/1.105625
[12] Y. Eisen and A. Shor, “CdTe and CdZnTe Materials for Room-Temperature X-Ray and Gamma Ray Detectors,” Journal of Crystal Growth, Vol. 184-185, 1998, pp. 1302 1312. doi:10.1016/S0022-0248(98)80270-4
[13] L. Hannachi and N. Bouarissa, “Electronic Structure and Optical Properties of CdSexTe1-x Mixed Crystals,” Super lattices and Microstructures, Vol. 44, 2008, pp. 794-801. doi:10.1016/j.spmi.2008.09.013
[14] F. Z. Amir, K. Clark, E. Maldonado, W. P. Kirk, J. C. Jiang, J. W. Ager, K. M. Yu and W. Walukiewicz, “Epitaxial Growth of CdSexTe1-x Thin Films on Si(100) by Molecular Beam Epitaxy Using Lattice Mismatch Graded Structures,” Journal of Crystal Growth, Vol. 310, 2008, pp. 1081-1087. doi:10.1016/j.jcrysgro.2007.12.055
[15] M. Durandurdu, “Pressure-Induced Phase Transition in Wurtzite ZnS: An ab Initio Constant Pressure Study,” Journal of Physics and Chemistry of Solids, Vol. 70, 2009, p. 645. doi:10.1016/j.jpcs.2009.01.008
[16] S. Cui, H. Hu, W. Feng, X. Chen and Z. Feng, “Pressure Induced Phase Transition and Metallization of Solid ZnSe,” Journal of Alloys and Compounds, Vol. 472, 2009, p. 294. doi:10.1016/j.jallcom.2008.04.052
[17] K. Wright and J. D. Gale, “Interatomic Potentials for the Si mulation of the Zinc-Blende and Wurtzite Forms of ZnS and CdS: Bulk Structure, Properties, and Phase Stability,” Physical Review B, Vol. 70, 2004, Article ID: 035211.
[18] S.-H. Wei and S. B. Zhang, “Structure Stability and Car rier Localization in Cdx (x = S, Se, Te) Semiconductors,” Physical Review B, Vol. 62, 2000, p. 6944. doi:10.1103/PhysRevB.62.6944
[19] Y. Al-Douri, “The Pressure Effect of the Bulk Modulus Seen by the Charge Density in Cdx Compounds,” Mate rials Chemistry and Physics, Vol. 78, 2003, p. 625. doi:10.1016/S0254-0584(02)00308-5
[20] K. Bouamama, P. Djemia, N. Lebga and K. Kassali, “ab Initio Calculation of the Elastic Properties and the Lattice Dynamics of the Zn xTe1-xSe Alloy,” Semiconductor Science and Technology, Vol. 24, 2009, Article ID: 045005. doi:10.1088/0268-1242/24/4/045005
[21] N. Benosman, N. Amrane and H. Aourag, “Calculation of Electronic and Optical Properties of Zinc-Blende Zn xTe1-xSe,” Physica B, Vol. 275, No. 12, 2000, pp. 316 327. doi:10.1016/S0921-4526(99)00396-8
[22] Y. D. Kim, M. V. Klein, S. F. Ren, Y. C. Chang, H. Luo, N. Samarth and J. K. Furdyna, “Optical Properties of Zinc-Blende CdSe and Zn xTe1-xSe Films Grown on GaAs,” Physical Review B, Vol. 49 1994. p. 7262. doi:10.1103/PhysRevB.49.7262
[23] N. Samarth, H. Luo, J. K. Furdyna, R. G. Alonso, Y. R. Lee, A. K. Ramdas, S. B. Qadri and N. Otsuka, “Molecu lar Beam Epitaxy of Zn1-xCdxSe Epilayers and ZnSe/ Zn1-xCdxSe Super Lattices,” Applied Physics Letters, Vol. 56, 1990, p. 1163. doi:10.1063/1.102551
[24] K. Suzuki and S. Adachi, “Optical Constants of CdxZn1-xSe Ternary Alloys,” Journal of Applied Physics, Vol. 83, 1998, p. 1018. doi:10.1063/1.366791
[25] S. Savrasov and D. Savrasov, “Full-Potential Linear Muffin-Tin-Orbital Method for Calculating Total Ener gies and Forces,” Physical Review B, Vol. 46, No. 19, 1992, pp. 12181-12195. doi:10.1103/PhysRevB.46.12181
[26] W. Kohn and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects,” Physical Review A, Vol. 140 , No. 4A, 1965, pp. A1133-A1138. doi:10.1103/PhysRev.140.A1133
[27] 2007.
[28] P. Hohenberg and W. Kohn, “Inhomogeneous Electron Gas,” Physical Review B, Vol. 136, 1964, p. 864. doi:10.1103/PhysRev.136.B864
[29] J. P. Perdew and Y. Wang, “Accurate and Simple Ana lytic Representation of the Electron-Gas Correlation Energy,” Physical Review B, Vol. 45, 1992, p. 13244. doi:10.1103/PhysRevB.45.13244
[30] J. P. Perdew, S. Burke and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters, Vol. 77, 1996, p. 3865. doi:10.1103/PhysRevLett.77.3865
[31] P. Blochl, O. Jepsen and O. K. Andersen, “Improved Tetrahedron Method for Brillouin-Zone Integrations,” Physical Review B, Vol. 49, No. 23, 1994, pp. 16223 16233. doi:10.1103/PhysRevB.49.16223
[32] F. D. Murnaghan, “The Compressibility of Media under Extreme Pressures,” Proceedings of the National Acad emy of Sciences, Vol. 30, 1944, pp. 244-247. doi:10.1073/pnas.30.9.244
[33] A. Mokhtari and H. Akbarzadeh, “Electronic and Struc tural Properties of β-Be 3N 2,” Physica B, Vol. 324, 2002, pp. 305-331. doi:10.1016/S0921-4526(02)01416-3
[34] L. Vegard, “Formation of Mixed Crystals by Solid-Phase Contact,” Journal of Physics, Vol. 5, 1921, pp. 393-395.
[35] B. Jobst, D. Hommel, U. Lunz, T. Gerharda and G. Land wehr, “E 0Band-Gap Energy and Lattice Constant of Ternary Zn1-xMgxSe as Functions of Composition,” Applied Physics Letters, Vol. 69, No. 1, 1996, pp. 97-100. doi:10.1063/1.118132
[36] F. El-Haj Hassan and H. Akdarzadeh, “First-Principles Investigation of BNxP1-x, BNxAs1-x and BPxAs1-xTernary Alloys,” Materials Science and Engineering, Vol. 121, 2005, pp. 171-178. doi:10.1016/j.mseb.2005.03.019
[37] P. Dufek, P. Blaha and K. Schwarz, “Applications of Engel and Vosko’s Generalized Gradient Approximation in Solids,” Physical Review B, Vol. 50, 1994, p. 7279. doi:10.1103/PhysRevB.50.7279
[38] A. Zunger, S.-H. Wei, L. G. Ferreira and J. E. Bernard, “Special Quasirandom Structures,” Physical Review Let ters, Vol. 65, 1990, pp. 353-356. doi:10.1103/PhysRevLett.65.353
[39] S.-H. Wei, L. G. Ferreira, J. E. Bernard and A. Zunger, “Electronic Properties of Random Alloys: Special Qua Sirandom Structures,” Physical Review B, Vol. 42, 1990, pp. 9622-9649. doi:10.1103/PhysRevB.42.9622
[40] O. Madelung and L. Bornstein, “Numerical Data and Functional Relationship in Science and Technology, New Series Group III,” Vol. 17, Springer-Verlag, Berlin, 1982.
[41] E. Deligoz, K. Colakoglu and Y. Ciftci, “Elastic, Elec tronic, and Lattice Dynamical Properties of CdS, CdSe, and CdTe,” Physica B: Physics of Condensed Matter, Vol. 373, 2006, pp. 124-130. doi:10.1016/j.physb.2005.11.099
[42] L. H. Thomas, “The Calculation of Atomic Fields,” Ma thematical Proceedings of the Cambridge Philosophical Society, Vol. 23, 1927, pp. 542-548. doi:10.1017/S0305004100011683
[43] M. Born and J. R. Oppenheimer, “Zur Quanttheorie der Moleculen,” Annals of Physics, Vol. 87, 1927, p. 457. doi:10.1002/andp.19273892002
[44] P. K. Lam, M. L. Cohen and G. Martinez, “Analytic Re lation between Bulk Moduli and Lattice Constants,” Phy sical Review B, Vol. 35, 1987, p. 9190. doi:10.1103/PhysRevB.35.9190
[45] Landolt-Bornstein, “Numerical Data and Functional Relationships in Science and Technology,” Crystal and Solid State Physics, Vol. 22, Springer-Verlag, Berlin, 1987.
[46] Z. Nourbakh, “Structural, Electronic and Optical Proper ties of Znxand Cdx Compounds (x = Se, Te and S) under Hydrostatic Pressure,” Journal of Alloys and Compounds, Vol. 505, 2010, pp. 698-711. doi:10.1016/j.jallcom.2010.06.120
[47] M.-Z. Huang and W. Y. Ching, “Calculation of Optical Excitations in Cubic Semiconductors, I: Electronic Struc ture and Linear Response,” Physical Review B, Vol. 47, 1993, pp. 9449-9463. doi:10.1103/PhysRevB.47.9449
[48] J. Heyd, J. E. Peralta, G. E. Scuseria and R. L. Martin, “Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerh of Screened Hybrid Func tional,” Journal of Chemical Physics, Vol. 123, 2005, Article ID: 174101. doi:10.1063/1.2085170
[49] O. Zakharov, A. Rubio, X. Blase, M. L. Cohen and S. G. Loui, “Quasiparticle Band Structures of Six II-VI Compounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe,” Phy sical Review B, Vol. 50, 1994, p. 10780. doi:10.1103/PhysRevB.50.10780
[50] M. B. Kanoun, W. Sekkal, H. Aourag and G. Merad, “Molecular Dynamics Study of the Structural, Elastic and Thermodynamic Properties of Cadnium Telluride,” Phys ics Letters A, Vol. 272, 2000, pp. 113-118. doi:10.1016/S0375-9601(00)00403-5
[51] N. Benkhettou, D. Rached, B. Soudini and M. Driz, “High Pressure Stability and Structural Properties of CdS and CdSe,” Physica Status Solidi B, Vol. 241, 2004, pp. 101 107. doi:10.1002/pssb.200301907
[52] S. Ouendadjia, S. Ghemida, H. Meradjia and F. El-Haj Hassan, “Theoretical Study of Structural, Electronic, and Thermalproperties of CdS, CdSe and CdTecompounds,” Computational Materials Science, Vol. 50, 2011, pp. 1460-1466. doi:10.1016/j.commatsci.2010.11.035
[53] B. H. Lee, “Pressure Dependence of the Second-Order Elastic Constants of ZnTe and ZnSe,” Journal of Applied Physics, Vol. 41, 1970, p. 2988. doi:10.1063/1.1659350
[54] J. C. Jamieson and H. H. Demarest, “A Note on the Compression of Cubic ZnS,” Journal of Physics and Che mistry of Solids, Vol. 41, No. 9, 1980, pp. 963-964. doi:10.1016/0022-3697(80)90101-8
[55] P. Y. Yu and M. Cardona, “Fundamentals of Semicon ductors Physics and Materials Properties,” Springer-Ver lag, Berlin, 2001. doi:10.1007/978-3-642-00710-1
[56] R. Khenata, A. Bouhemadou, M. Sahnoun, H. R. Ali, H. Baltache and M. Rabah, “Elastic, Electronic and Optical Properties of ZnS, ZnSe and ZnTe under Pressure,” Com putational Materials Science, Vol. 38, No. 1, 2006, pp. 29-38. doi:10.1016/j.commatsci.2006.01.013
[57] S.-G. Lee and K. J. Chang, “First Principles Study of the Structural Properties of MgS, MgSe, ZnS and ZnSe Based Superlattices,” Physical Review B, Vol. 52, 1995, pp. 1918-1925. doi:10.1103/PhysRevB.52.1918
[58] B. N. Brahmi, A. E. Merad and M. R. Boufatah, “Propri etes Electronique du Znx (x = S, Se, Te) via des Appro maximations Quantiques: Etude par la Fonctionnelle de la Densite,” Matériaux et Composants Electroniques, CNPA VIII, Béjaia, 11-13 Novembre 2008.
[59] F. Benkabou, H. Aourag and M. Certier, “Atomistic Stu dy of Zinc-Blends CdS, CdSe, ZnS, and ZnSe from Molecular Dynamics,” Materials Chemistry and Physics, Vol. 66, 2000, pp. 10-16. doi:10.1016/S0254-0584(00)00239-X
[60] M. L. Cohen, “Calculation of Bulk Moduli of Diamond and Zinc-Blende Solids,” Physical Review B, Vol. 32, 1985, pp. 7988-7991. doi:10.1103/PhysRevB.32.7988
[61] I. M. Tsidilkovski, “Band Structure of Semiconductors,” Elsevier Science & Technology Books, Amsterdam, 1982.
[62] M. Cardona, “Fundamental Reflectivity Spectrum of Semiconductors with Zinc-Blende Structure,” Journal of Applied Physics, Vol. 32, 1961, p. 2151. doi:10.1063/1.1777034
[63] X. J. Chen, X. L. Hua, J. S. Hu, J.-M. Langlois and W. A. Goddard III., “Band Structures of II-VI Semiconductors Using Gaussian Basis Functions with Separable ab Initio Pseudopotentials: Application to Prediction of Band Offsets,” Physical Review B (Condensed Matter), Vol. 53, 1996, pp. 1377-1387. doi:10.1103/PhysRevB.53.1377
[64] R.R. Reddy, K. Rama Gopal, K. Narasimhulu, L. Siva Sankara Reddy, K. Raghavendra Kumar, G. Balakrishnaiah and M. R. Kumar, “Interrelationship between Structural, Optical, Electronic and Elastic Properties of Materials,” Journal of Alloys and Compounds, Vol. 473, 2009, pp. 28-35. doi:10.1016/j.jallcom.2008.06.037
[65] M. Ameri, D. Rached, M. Rabah, R. Khenata, N. Benkhettou, B. Bouhafs and M. Maachou “Structural and Electronic Properties Calculations of BexZn1?xSe Alloy,” Materials Science in Semiconductor Processing, Vol. 10, 2007, pp. 6-13. doi:10.1016/j.mssp.2007.01.003
[66] Y. Duan and M. Jungen, “Electronic Structural and Mag netic Properties of Cadmium Chalcogenide Beryllosili cate Sodalites,” European Physical Journal B, Vol. 2, 1998, pp. 183-190. doi:10.1007/s100510050239
[67] Y. Al-Douri. H. Abid and H. Aourag, “Correlation between the Bulk Modulus and the Transition Pressure in Semiconductors,” Materials Letters, Vol. 59, 2005, pp. 2032-2034. doi:10.1016/j.matlet.2005.02.011
[68] J. R. Chelikowsky and M. L. Cohen, “Nonlocal Pseudo potential Calculations for the Electronic Structure of Ele ven Diamond and Zinc-Blende Semiconductors,” Physi cal Review B, Vol. 14, 1976, pp. 556-582. doi:10.1103/PhysRevB.14.556
[69] F. El-Haj Hassan, S. J. Hashemifar and H. Akbarzadeh, “Density Functional Study of Zn1-xMgxSeyTe1-y Quaternary Semiconductor Alloys,” Physical Review B, Vol. 73, 2006, pp. 195-202. doi:10.1103/PhysRevB.73.195202
[70] C. Narayana, V. J. Nesamony and A. L. Ruoff, “Phase Transformation of BeS and Equation-of-State Studies to 96 GPa,” Physical Review B, Vol. 56, 1997, pp. 14338 14343. doi:10.1103/PhysRevB.56.14338
[71] H. W. Holscher, A. Nothe and C. Uihlein, “Investigation of Band Masses and g Values of ZnSe by Two-Photon Magnetoabsorption,” Physical Review B, Vol. 31, 1985, pp. 2379-2387. doi:10.1103/PhysRevB.31.2379
[72] H. Baaziz, Z. Charifi, F. El-Haj Hassan, S. J. Hashemifar and H. Akbarzadeh, “FP-LAPW Investigations of Zn1-xBexS, Zn1-xBexSe and Zn1-xBexTe Ternary Alloys,” Physica Sta tus Solidi B, Vol. 243, 2006, pp. 1296-1305. doi:10.1002/pssb.200541481

Copyright © 2022 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.