Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy AlxIn1–xAs


First principles calculations of the structural and electronic properties of AlAs, InAs and their alloy AlxIn1–xAs have been performed using the full-potential linear muffin-tin orbital (FP-LMTO) [1] method within density functional theory (DFT) [2,3]. We used the local density approximation (LDA) [4] within the generalized gradient correction (GGA) [5] to calculate the electronic structure at equilibrium volume. The effect of composition on lattice constants, bulk modulus and band gap were investigated. Deviations of the lattice constants from Vegard’s law and the bulk modulus were observed for this alloy. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers [6-9].

Share and Cite:

M. Ameri, F. Boufadi, A. Touia, M. Faudil, D. Hachemane, K. Boudia, A. Slamani and A. Aze-Eddine, "Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy AlxIn1–xAs," Materials Sciences and Applications, Vol. 3 No. 10, 2012, pp. 674-683. doi: 10.4236/msa.2012.310099.

Conflicts of Interest

The authors declare no conflicts of interest.


[1] S. Y. Savrasov and D. Y. Savrasov, “Full-Potential Linear- Muffin-Tin Orbital Method for Calculating Total Energies and Forces,” Physical Review B, Vol. 46, No. 19, 1992, pp. 12181-12195. doi:10.1103/PhysRevB.46.12181
[2] P. Hohenberg and W. Kohn, “Inhomogeneous Electron Gas,” Physical Review, Vol. 136, No. 3B, 1964, pp. B864-B871. doi:10.1103/PhysRev.136.B864
[3] 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
[4] J. P. Perdew and Y. Wang, “Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy,” Physical Review B, Vol. 45, No. 13, 1992, pp. 13244-13249. doi:10.1103/PhysRevB.45.13244
[5] J. P. Perdew, S. Burke and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters, Vol. 77, No. 18, 1996, pp. 3865-3868.doi:10.1103/PhysRevLett.77.3865
[6] S.-H. Wei, L. G. Ferreira, J. E. Bernard and A. Zunger, “Electronic Properties of Random Alloy: Special Quasi-Random Structures,” Physical Review B, Vol. 42, No. 15, 1990, pp. 9622-9649. doi:10.1103/PhysRevB.42.9622
[7] S.-H. Wei and A. Zunger, “Disorder Effects on the Density of States of the II-VI Semiconductor Alloy HgCdTe, ZnCdTe and HgZnTe,” Physical Review B, Vol. 43, No. 2, 1991, pp. 1662-1677. doi:10.1103/PhysRevB.43.1662
[8] J. E. Bernard and A. Zunger, “Optical Bowing in Zinc Chalcogenide Semiconductor Alloy,” Physical Review B, Vol. 34, No. 8, 1986, pp. 5992-5995.doi:10.1103/PhysRevB.34.5992
[9] G. P. Srivastava, G. L. Martins and A. Zunger, “Atomic Structure and Ordering in Semiconductor Alloys,” Physical Review B: Rapid Communications, Vol. 31, 1985, pp. 2561-2564.
[10] D. C. Gupta and S. Kulshrestha, “Effect of High Pressure on Polymorphic Phase Transition and Electronic Structure of XAs (X = Al, Ga, In),” Phase Transitions: A Multinational Journal, Vol. 82, No. 12, 2009, pp. 850-865.doi:10.1080/01411590903326628
[11] H. Kamioka, S. Saito and T. Suemoto, “Observation of Coherent Plasmon-Phonon Coupled Mode in InAs,” Journal of Luminescence, Vol. 87-89, 2000, pp. 923-926.doi:10.1016/S0022-2313(99)00475-5
[12] D. J. Lockwood, G. L. Yu and N. L. Rowell, “Optical Phonons in InxP1?xAs Revisited,” Journal of Applied Physics, Vol. 102, No. 3, 2007, Article ID: 033512.doi:10.1063/1.2757014
[13] A. Srivastava, N. Tyagi, U. S. Sharma and R. K. Singh, “Pressure Induced Phase Transformation and Electronic Properties of AlAs,” Materials Chemistry and Physics, Vol. 125, No. 1-2, 2011, pp. 66-71. doi:10.1016/j.matchemphys.2010.08.072
[14] H. Aourag, M. Ferhat, B. Bouhafs, N. Bouarissa, A. Zaoui, N. Amrane and B. Khelifa, “Band Structure Calculations of Ga1?xAlxAs, GaAs1?xPx and AlAs under Pressure,” Computational Materials Science, Vol. 3, No. 3, 1995, pp. 393-401. doi:10.1016/0927-0256(94)00080-V
[15] N. Y. Aouina, F. Mezrag, M. Boucenna, M. El-Farra and N. Bouarissa, “High Pressure Electronic Properties and Elastic Stability Criteria of AlAs,” Materials Science and Engineering: B, Vol. 123, No. 1, 2005, pp. 87-93.doi:10.1016/j.mseb.2005.07.008
[16] K. A. Johnson and N. W. Ashcroft, “Correction to Density Functional Theory Band Gap,” Physical Review B, Vol. 58, No. 23, 1998, pp. 15548-15556.doi:10.1103/PhysRevB.58.15548
[17] I. Vurgaftman, J. R. Meyer and L. R. Mohan, “Band Parameters for III-V Compound Semiconductors and Their Alloys,” Journal of Applied Physics, Vol. 89, No. 11, 2001, pp. 5815-5875. doi:10.1063/1.1368156
[18] B. Amrani, “First Principles Investigation of Alas at High Pressure,” Superlattices and Microstructures, Vol. 40, No. 2, 2006, pp. 65-76. doi:10.1016/j.spmi.2006.05.005
[19] A. H. Reshak and S. Auluck, “Investigation of the Electronic Properties, First and Second Harmonic Generation for AXIIIBXV Zinc-Blende Semiconducotrs,” Physica B: Condensed Matter, Vol. 395, No. 1-2, 2007, pp. 143-150.doi:10.1016/j.physb.2007.03.012
[20] I. Vurgaftman and J. R. Meyer, “Band Gap for III-V Semiconductors,” Journal of Applied Physics, Vol. 94, No. 6, 2003, pp. 3675-3696. doi:10.1063/1.1600519
[21] A. Mujica, A. Rubio, A. Munoz and R. J. Needs, “High Pressure Phases of Group IV; III-V and II-VI Compounds,” Reviews of Modern Physics, Vol. 75, No. 3, 2003, p. 864. doi:10.1103/RevModPhys.75.863
[22] S. Adachi, “GaAs and Related Materials: Bulk Semiconducting and Super-Lattice Properties,” World Scientific, Singapore City, 1994.
[23] D. M. Bylander and L. Kleinman, “Self-Consistent Energy Bands and Formation Energy of the (GaAs)1(AlAs)1(001) Superlattice,” Physical Review B, Vol. 34, No. 8, 1986, pp. 5280-5286. doi:10.1103/PhysRevB.34.5280
[24] H. Kroemer, “Quasielectric Fields and Band Offsets,” Reviews of Modern Physics, Vol. 73, No. 3, 2001, pp. 783-793. doi:10.1103/RevModPhys.73.783
[25] R. D. Lide, “Handbook of Chemistry and Physics,” 87th Edition, CRC Press, Boca Raton, 1998, pp. 4-61.
[26] D. V. Shenai-Khatkhate, R. Goyette, R. L. Di-Carlo and G. Dripps, “Environment, Health and Safety Issues for Sources Used in MOVPE Growth of Compound Semiconductors,” Journal of Crystal Growth, Vol. 272, No. 1- 4, 2004, pp. 816-821.doi:10.1016/j.jcrysgro.2004.09.007
[27] www.physics.ucdavis.edu/_savrasov/S
[28] S. Y. Savrasov, “Linear-Response Theory and Lattice Dynamics: A Muffin-Tin-Orbital Approach,” Physical Review B, Vol. 54, No. 23, 1996, pp. 16470-16486.doi:10.1103/PhysRevB.54.16470
[29] F. D. Murnaghan, “The Compressibility of Media under Extreme Pressures,” Proceedings of the National Academy of Sciences of the United States of America, Vol. 30, No. 9, 1944, pp. 244-247. doi:10.1073/pnas.30.9.244
[30] L. Z. Vegard, “Formation of Mixed Crystals by Solid- Phase Contact,” Journal of Physics, Vol. 5, No. 5, 1921, pp. 393-395. doi:10.1007/BF01327675
[31] R. A. Denton and N. W. Ashcnoft, “Vegard’s Law,” Physical Review A, Vol. 43, No. 6, 1991, pp. 3161-3164. doi:10.1103/PhysRevA.43.3161
[32] P. Dufek, P. Blaha and K. Schwarz, “Applications of Engel and Vosko’s Generalized Gradient Approximation in Solids,” Physical Review B, Vol. 50, No. 11, 1994, pp. 7279-7283. doi:10.1103/PhysRevB.50.7279
[33] J. E. Bernard and A. Zunger, “Electronic Structure of ZnS, ZnSe, ZnTe and Their Pseudobinary Alloys,” Physical Review B, Vol. 36, No. 6, 1987, pp. 3199-3228.doi:10.1103/PhysRevB.36.3199
[34] R. W. G. Wyckoff, “Crystal Structures,” 2nd Edition, Krieger, Malabar, 1986.
[35] K. H. Hellwege and O. Madelung, “New Series Group III,” Springer Verlag, Berlin, Vol. 17a, 1982.
[36] M. Vubcevich, “On the Stability of the Alkali Halide Lattices under Hydrostatic Pressure,” Physica Status Solidi B, Vol. 54, No. 2, 1972, pp. 435-440.
[37] S. Q. Wang and H. Q. Ye, “A Plane-Wave Pseudopotential Study on III-V Zinc Blende and Wurtzite Semiconductors under Pressure,” Journal of Physics: Condensed Matter, Vol. 14, No. 41, 2002, p. 9579. doi:10.1088/0953-8984/14/41/313
[38] H. Abid, “Contribution à l’étude des Propriétés Electro- niques et Optiques des Alliages Semiconducteurs Quater- naires de Type III-V,” Thèse de Doctorat, Université Djillali Liabes, Sidi Bel Abbés, 1997.
[39] P. E. Van Camp, V. E. Doren and J. T. Devreese, “Pressure Dependence of the Electronic Properties of Cubic III-V in Compounds,” Physical Review B, Vol. 41, No. 3, 1990, pp. 1598-1602. doi:10.1103/PhysRevB.41.1598
[40] R. Ahmed, S. Javad, Hashemifar, H. Akbarzadeh, M. Ahmed and F. Aleem, “A Density-Functional Theory Study of Structural and Electronic Properties of III-Arsenide Binary Compounds,” Computational Materials Science, Vol. 39, No. 3, 2007, pp. 580-586.doi:10.1016/j.commatsci.2006.08.014
[41] S. Adachi, “Properties of Group IV, III-V and II-VI Semiconductors,” John Wiley & Sons, England, 2005. doi:10.1002/0470090340.ch3
[42] S.-H. Wei and A. Zunger, “Fingerprints of CuPt Ordering in III-V Semiconductor Alloys: Valence-Band Splittings, Band-Gap Reduction, and X-Ray Structure Factors,” Physical Review B, Vol. 57, No. 15, 1998, pp. 8983-8988.doi:10.1103/PhysRevB.57.8983
[43] S. Zh. Karazhanov and L. C. Lew Yan Voon, “Ab Initio Studies of the Band Parameters of III-V and II-VI Zinc-Blende Semiconductors,” Semiconductors, Vol. 39, No. 2, 2005, pp. 161-177.
[44] Ph. P. Rushton, S. J. Clark and D. J. Tozer, “Density- Functional Calculations of Semiconductor Properties Using a Semi Empirical Exchange-Correlation Functional,” Physical Review B, Vol. 63, No. 11, 2001, Article ID: 115206. doi:10.1103/PhysRevB.63.115206
[45] B. I. Min, S. Massidda and A. J. Freeman, “Structural and Electronic Properties of Bulk GaAs, Bulk AlAs, and the (GaAs)1(AlAs)1 Super lattice,” Physical Review B, Vol. 38, No. 3, 1988, pp. 1970-1977. doi:10.1103/PhysRevB.38.1970
[46] S. K. Pugh, D. J. Dugdale, S. Brand and R. A. Abram, “Electronic Structure Calculations on Nitride Semiconductors,” Semiconductor Science and Technology, Vol. 14, No. 1, 1999, p. 23.
[47] A. N. Chantis, M. van Schilfgaarde and T. Kotani, “Ab Initio Prediction of Conduction Band Spin Splitting in Zinc Blende Semiconductors,” Physical Review Letters, Vol. 96, No. 8, 2006, Ariticle ID: 086405. doi:10.1103/PhysRevLett.96.086405
[48] O. Madelung, “Semi-Conductors-Basic Data,” 2nd Edition, Springer Verlag, Berlin, 1996, p. 317.
[49] D. L. Rode, “Semiconductors and Semimetals, Transport Phenomena,” Academic Press, New York, Vol. 10, 1975, pp. 1-89.
[50] W. A. Harrison, “Electronic Structure and the Properties of Solids,” W. H. Freeman and Company, San Francisco, 1980.
[51] O. Zakharov, A. Rubio, X. Blase, M. L. Cohen and S. G. Louie, “Quasi-Particle Band Structure of Six II-VI Com- pounds ZnS, ZnSe, ZnTe, CdS, CdSe and CdTe,” Physical Review B, Vol. 50, No. 15, 1994, pp. 10780-10787.doi:10.1103/PhysRevB.50.10780

Copyright © 2023 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.