MSA  Vol.2 No.7 , July 2011
Structural and Electronic Properties Calculations of Al xIn1-x P Alloy
ABSTRACT
The equilibrium structure and the electronic properties of III-V zinc-blende AlP, InP semiconductors and their alloy have been studied in detail from first-principles calculations. A full-potential linear muffin-tin-orbital (FP-LMTO) method has been used in conjunction with both the local-density approximation (LDA) and the generalized-gradient approximation (GGA) to investigate the effect of increasing the concentration of aluminum on the structural properties such as the lattice constants and the bulk moduli. Besides, we report the concentration dependence of the electronic band structure, the direct-indirect band gap crossovers and bowing. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained. A reasonable agreement is found in comparing our results with other theoretical calculations.

Cite this paper
nullM. Ameri, A. Bentouaf, M. Doui-Aici, R. Khenata, F. Boufadi and A. Touia, "Structural and Electronic Properties Calculations of Al xIn1-x P Alloy," Materials Sciences and Applications, Vol. 2 No. 7, 2011, pp. 729-737. doi: 10.4236/msa.2011.27101.
References
[1]   S. Dissanayake, S. X. Huang, H. X. Jiang and J. Y. Lin, “Charge Storage and Persistent Photoconductivity in a CdS0.5Se0.5 Semiconductor Alloym,” Physical Review B, Vol. 44, No. 24, 1991, pp. 13343-13348. doi:10.1103/PhysRevB.44.13343

[2]   H. X. Jiang, G. Brown and J. Y. Lin, “Persistent Photoconductivity in II-VI and III-V Semiconductor Alloys and a Novel Infrared Detector,” Journal of Applied Physics, Vol. 69, No. 9, 1991, pp. 6701-6704. doi:10.1063/1.348889

[3]   S. Krishnamurthy, A. Sher, M. Madou and A.-B. Chen, “Semiconductor Alloys for Fast Thermal Sensors,” Journal of Applied Physics, Vol. 64, No. 3, 1988, pp. 1530-1532. doi:10.1063/1.341828

[4]   M. Othman, E. Kasap and N. Korozlu, “Ab-Initio Investigation of Electronic and Optical Properties of InAs1-xPx alloys,” Journal of Alloys and Compounds, Vol. 23, No. 2, 2009, pp. 149-153.

[5]   R. W. G. Wyckoff, “Crystal Structures,” 2nd Edition, Vol. 1, Robert E. Kreiger Publishing Company, Malabar, 1986, p. 239.

[6]   O. Madelung and L. Bornstein, “Numerical Data and Functional Relationships in Science and Technology New Series,” Springer, Berlin, 1982.

[7]   T. J. Coutts and S. Naseem, “High Efficiency Indium Tin Oxide/Indium Phosphide Solar Cells,” Applied Physics Letters, Vol. 46, No. 2, 1985, pp. 164-167. doi:10.1063/1.95723

[8]   M. S. Gudiksen, L. J. Lauhon, J. Wang, D. C. Smith and C. M. Lieber, “Growth of Nanowire Superlattice Structures for Nanoscale Photonics and Electronics,” Nature, Vol. 415, 2002, pp. 617-620. doi:10.1038/415617a

[9]   J. F. Wang, M. S. Gudiksen, X. F. Duan, Y. Cui and C. M. Lieber, “Highly Polarized Photoluminescence and Photodetection from Single Indium Phosphide Nanowires,” Science, Vol. 293, 2001, pp. 1455-1457. doi:10.1126/science.1062340

[10]   D. E. C. Corbridge, “Phosphorus: An Outline of Its Chemistry, Biochemistry, and Technology,” 5th Edition, Elsevier, Amsterdam, 1995.

[11]   A. Mujica and R. J. Needs, “Theoretical Study of the High-Pressure Phase Stability of GaP, InP, and InAs,” Physical Review B, Vol. 55, No. 15, 1997, pp. 9659-9670. doi:10.1103/PhysRevB.55.9659

[12]   O. Madelung and L. Bornstein, “Semiconductors, Physics of Group IV Elements and III-V Compounds,” Vol. 17, New Series, Group III, Springer Verlag, Berlin, 1982.

[13]   S. B. Zhang and M. L. Cohen, “High-Pressure Phases of III-V Zinc-Blende Semiconductors,” Physical Review B, Vol. 35, No. 14, 1987, pp. 7604-7610. doi:10.1103/PhysRevB.35.7604

[14]   M.-Z. Huang and W. Y. Ching, “Calculation of Optical Excitations in Cubic Semiconductors. I. Electronic Structure and Linear Response,” Physical Review B, Vol. 47, No. 15, 1993, pp. 9449-9463. doi:10.1103/PhysRevB.47.9449

[15]   W. A. Harrison, “Electronic Structure and the Properties of Solids,” Freeman, San Francisco, 1980.

[16]   E. Brustein, H. Brodsky and G. Lucousky, Int. J. Quantum Chem. IS, Vol. 756, 1987.

[17]   S. M. Sze, “Physics of Semiconductor Device,” Wiley Interscience Publication, New York 1981, pp. 848-849.

[18]   L. Bornshtein, “Numerical Data and Functional Relationships in Science and Technology. New Series. GroupIII: Crystal and Solid State Physics. Semiconductors. Physics of Group IV Elements and III-V Compounds,” Vol. 22, Springer Verlag, Berlin, 1987.

[19]   V. Khanin and S. E. Kul’kova,” Electronic Properties of III-V Semiconductors,” Russian Physics Journal, Vol. 48, No. 1, 2005, pp. 61-67. doi:10.1007/s11182-005-0086-1

[20]   S. O. Wang and H. O. Ye, “Plane-Wave Pseudopotential Study on Mechanical and Electronic Properties for IV and III-V Crystalline Phases with Zinc-Blende Structure,” Physical Review B, Vol. 66, No. 23, 2002, pp. 235111-235118. doi:10.1103/PhysRevB.66.235111

[21]   K. A. Johnson, “Corrections to Density-Functional Theory Band Gaps,” Physical Review B, Vol. 58, No. 23, 1998, pp. 15548-15556. doi:10.1103/PhysRevB.58.15548

[22]   R. W. Jansen and O. F. Sankey, “Ab Initio Linear Combination of Pseudo-Atomic-Orbital Scheme for the Electronic Properties of Semiconductors: Results for Ten Materials,” Physical Review B, Vol. 36, No. 12, 1987, pp. 6520-6531. doi:10.1103/PhysRevB.36.6520

[23]   I. Vurgaftman, J. R. Meyer and L. R. Ram-Mohan, “Band Parameters for III-V Compound Semiconductors and Their Alloys,” Journal of Applied Physics, Vol. 89, No. 11, 2001, pp. 5815-5876. doi:10.1063/1.1368156

[24]   L. H. Yu, K. L. Yao and Z. L. Liu, “Electronic Band Structures of Filled Tetrahedral Semiconductor LiMgP and Zinc-Blende AlP,” Solid State Communications, Vol. 135, No. 1-2, 2005, pp. 124-128. doi:10.1016/j.ssc.2005.03.041

[25]   S. Froyen and M. L. Cohen, “Structural Properties of III-V Zinc-Blende Semiconductors under Pressure,” Physical Review B, Vol. 28, No. 6, 1983, pp. 3258-3265. doi:10.1103/PhysRevB.28.3258

[26]   R. Ahmed, Fazal-e-Aleem, S. J. Hashemifar and H. Akbarzadeh, “First-Principles Study of the Structural and Electronic Properties of III-Phosphides,” Physica B, Vol. 403, No. 10-11, 2008, pp. 1876-1881. doi:10.1016/j.physb.2007.10.342

[27]   F. E1. Haj Hassan1, H. Akbarzadeh and M. Zoaeter, “Structural Properties of Boron Compounds at High Pressure,” Journal of Physics: Condensed Matter, Vol. 16, 2004, pp. 293-301. doi:10.1088/0953-8984/16/3/009

[28]   R. W. G. Wyckoff, “Crystal Structures,” Second Edition, Krieger, Malabar, 1986.

[29]   O. Madelung and L. Bornstein, “Semiconductors, Physics of Group IV Elements and III-V Compounds,” Vol. 17, New Series, Group III, Springer Verlag, Berlin, 1982.

[30]   S. Q. Wang and H. Q. Ye, “Plane-Wave Pseudopotential Study on Mechanical and Electronic Properties for IV and III-V Crystalline Phases with Zinc-Blende Structure,” Physical Review B, Vol. 66, No. 23, 2002, pp. 235111-235118. doi:10.1103/PhysRevB.66.235111

[31]   S. Z. 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. 161-173.

[32]   S. Aouadi, P. Rodriguez-Hernandez, K. Kassali and A. Mu?oz, “Lattice Dynamics Properties of Zinc-Blende and Nickel Arsenide Phases of AlP,” Physics Letters A, Vol. 372, No. 32, 2008, pp. 5340-5345. doi:10.1016/j.physleta.2008.06.010

[33]   P. Rodriguez-Hernández and A. Mu?oz, “Ab Initio Calculations of Electronic Structure and Elastic Constants in AlP,” Semiconductor Science and Technology, Vol. 7, No. 12, 1992, p. 1437. doi:10.1088/0268-1242/7/12/002

[34]   L. B?rstein, “Semicondutors Physics of Group IV Elements and III-V Compounds,” Vol. III/17a, Springer-Verlag, Berlin, 1992.

[35]   A. H. Reshak and S. Auluck, “Investigation of the Electronic Properties, First and Second Harmonic Generation for AXIIIBXV Zinc-Blende Semiconductors,” Physica B, Vol. 395, No. 1-2, 2007, pp. 143-150. doi:10.1016/j.physb.2007.03.012

[36]   I. Vurgaftman, J. R. Meyer and L. R. RamMohan, “Band Parameters for III-V Compound Semiconductors and Their alloys,” Journal of Applied Physics, Vol. 89, No. 11, 2001, pp. 5815-5876. doi:10.1063/1.1368156

[37]   L. H. Yu, et al., “Electronic Band Structures of Filled Tetrahedral Semiconductor LiMgP and Zinc-Blende AlP,” Solid State Communications, Vol. 135, No. 1-2, 2005, pp. 124-128. doi:10.1016/j.ssc.2005.03.041

[38]   Bechiri, F. Benmakhlouf and N. Bouarissa, “Band Structure of III-V Ternary Semiconductor Alloys beyond the VCA,” Materials Chemistry and Physics, Vol. 77, No. 2, 2002, pp. 507-510. doi:10.1016/S0254-0584(02)00124-4

[39]   M. Causà, R. Dovesi and C. Roetti, “Pseudopotential Hartree-Fock Study of Seventeen III-V and IV-IV Semiconductors,” Physical Review B, Vol. 43, No. 14, 1991, pp. 11937-11943. doi:10.1103/PhysRevB.43.11937

[40]   M. Moser, R. Wienterhoff, C. Geng, J. Quisser, F. Scholz and A. D?rden, “Refractive Index of (AlxGa1?x)0.5In0.5P Grown by Metalorganic Vapor Phase Epitaxy,” Applied Physics Letters, Vol. 64, No. 2, 1994, pp. 235-238. doi:10.1063/1.111514

[41]   H. Fu and A. Zunger, “Local-Density-Derived Semiempirical Nonlocal Pseudopotentials for InP with Applications to Large Quantum Dots,” Physical Review B, Vol. 55, No. 55, 1997, pp. 1642-1653. doi:10.1103/PhysRevB.55.1642

[42]   M. Ferhat, A. Zaoui, M. Certier and H. Aourag, “Electronic Structure of BN, BP and Bas,” Physica B, Vol. 252, No. 3, 1998, pp. 229-236. doi:10.1016/S0921-4526(98)00149-5

[43]   P. Hohenberg and W. Kohn, “Inhomogeneous Electron Gas,” Physical Review, Vol. 136, No. 3B, 1964, pp. B864-B871.

[44]   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

[45]   W. E. Pickett, “Pseudopotential Methods in Condensed Matter Applications,” Computer Physics Reports, Vol. 9, No. 3, 1989. pp. 115-197. doi:10.1016/0167-7977(89)90002-6

[46]   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

[47]   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

[48]   Zunger, S.-H. Wei, L. G. Ferreira and J. E. Bernard, “Special Quasirandom Structures,” Physical Review Letters, Vol. 65, No. 3, 1990, pp. 353-356. doi:10.1103/PhysRevLett.65.353

[49]   S.-H. Wei, L. G. Ferreira, J. E. Bernard and A. Zunger, “Electronic Properties of Random Alloys: Special Quasirandom Structures,” Physical Review B, Vol. 42, No. 15, 1990, pp. 9622-9649. doi:10.1103/PhysRevB.42.9622

[50]   S. Savrasov and D. 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

[51]   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

[52]   2007. Internet Available: http://www.physics.ucdavis.edu/_savrasov/S

[53]   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

[54]   F. D. Murnaghan, “The Compressibility of Media under Extreme Pressures,” Proceedings of the National Academy of Sciences USA, Vol. 30, 1944, pp. 244-247. doi:10.1073/pnas.30.9.244

[55]   L. Vegard, “Formation of Mixed Crystals by Solid-Phase Contact,” Journal of Physics, Vol. 5, No. 5, 1921, pp. 393-395.

[56]   Jobst, D. Hommel, U. Lunz, T. Gerhard and G. Landwehr, “E0 Band-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

[57]   F. El Haj Hassan and H. Akdarzadeh, “First-Principles Investigation of BNxP1-x, BNxAs1-x and BPxAs1-x Ternary Alloys,” Materials Science and Engineering, Vol. 121, 2005, pp. 171-178.

[58]   S. N. Rashkeev and W. R. L. Lambrecht, “Second-Har-monic Generation of I-III-VI2 Chalcopyrite Semiconductors: Effects of Chemical Substitutions,” Physical Review B, Vol. 63, No. 16, 2001, pp. 165212-165224. doi:10.1103/PhysRevB.63.165212

[59]   A. Onton and R. J. Chicotka, “Conduction Bands in In1?xAlxP,” Journal of Applied Physics, Vol. 41, No. 10, 1970. pp. 4205-4208.

[60]   J. E. Bernard and A. Zunger, “Optical Bowing in Zinc Chalcogenide Semiconductor Alloys,” Physical Review B, Vol. 34 , No. 8, 1986, pp. 5992-5995. doi:10.1103/PhysRevB.34.5992

[61]   M. Ferhat, “Computational Optical Band Gap Bowing of III-V Semiconductors Alloys,” Physica Status Solidi (B), Vol. 241, No. 10, 2004, pp. R38-R41. doi:10.1002/pssb.200409048

[62]   M.-Z. Huang and W. Y. Ching, “A Minimal Basis Semi-Ab Initio Approach to the Band Structures of Semiconductors,” Journal of Physics and Chemistry of Solids, Vol. 46, No. 8, 1985, pp. 977-995. doi:10.1016/0022-3697(85)90101-5

 
 
Top