Theoretical Study on the Origins of the Gap Bowing in Mg_xZn_1–xO Alloys

F. Z. Aoumeur-Benkabou, M. Ameri, A. Kadoun, K. Benkabou

Laboratoire de Microscopie, Microanalyse et Spectroscopie Moleculaire Faculté des Sciences. Département de Physique, Sidi-bel-abbes Algeria Djilali-Liabes University of Sidi-Bel-Abbes, Algeria.

DOI: 10.4236/mnsms.2012.23007                

Abstract

The full potential linear muffin-tin orbital (FP-LMTO) method was applied to study the structural and electronic properties of the compounds MgO, ZnO and their alloy Mg_xZn_1–xO in the zincblende and NaCl structures. Results are obtained using the local density approximation (LDA), the ground-state properties like lattice constant and bulk modulus obtained agree very well with experimental and other theoretical calculations. The effect of composition on lattice constant from Vegard’s law and the bulk modulus was investigated. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. It is concluded that the energy band gap bowing is primarily due to chemical charge-transfer effect. Contribution of volume deformation and structural relaxation to the gap bowing parameter is found to be very small.

Keywords

FP-LMTO Method; Structural and Electronic Properties; Mg_xZn_1–xO Alloy; Bowing

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1]	[1] X. Liu and J. K. Furdyna, “Optical Dispersion of Ternary II-VI Semiconductors Alloys,” Journal of Applied Physics, Vol. 95, No. 12, 2004, pp. 7754-7764. doi:10.1063/1.1739291
[2]	Y. Z. Zhu, G. D. Chen and H. G. Ye, “Electronic Structure and Phase Stability of MgO, ZnO, CdO and Related Ternary Alloys,” Physical Review B, Vol. 77, No. 24, 2008, pp. 245209-245217.
[3]	J. Chen, W. Z. Shen, N. B. Chen, D. J. Qiu and H. Z. Wu, “The Study of Composition Non-Uniformity in Ternary MgxZn1-xO Thin Films,” Journal of Physics: Condensed Matter, Vol. 15, No. 30, 2003, pp. 475-482. doi:10.1088/0953-8984/15/30/102
[4]	F. El H. Hassan and H. Akbarzadeh, “First Principles Investigation of BNxP1-x, BNxAs1-x and BPxAs1-x Ternary Alloys,” Materials Science & Engineering B, Vol. 121, No. 1-2, 2005, pp. 171-178.
[5]	F. El H. Hassan, “Study of the Gap Bowing in BNxSb1-x, BPxSb1-x and BAxSb1-x Ternary Alloys,” Physica Status Solidi (B), Vol. 242, No. 15, 2005, pp. 3129-3137. doi:10.1002/pssb.200441157
[6]	D. Fritsh, H. Schmidt and M. Grundmann, “Pseudopotential Band Structures of Rocksalt MgO, ZnO and Mg1-x ZnxO,” Applied Physics Letters, Vol. 88, No. 13, 2006, pp. 134104-134106. doi:10.1063/1.2188382
[7]	B. Amrani, R. Ahmed and F. El H. Hassan, “Structural, Electronic and Thermodynamic Properties of Wide Band Gap MgxZn1-xO Alloy,” Computational Materials Sciences, Vol. 40, No. 1, 2007, pp. 66-72. doi:10.1016/j.commatsci.2006.11.001
[8]	B. Abidri, M. Rabah, D. Rached and H. Baltache, “Full Potential Calculation of Structural, Elastic Properties and High-Pressure Phase of Binary Noble Metal Carbide: Ruthenium Carbide,” Journal of Physics and Chemistry of Solids, Vol. 71, No. 12, 2010, pp. 1780-1784. doi:10.1016/j.jpcs.2010.09.014
[9]	F. Badi, S. Louhibi, M. R. Aced, N. Mehnane and N. Sekkal, “Investigation of the Structural and Electronic Properties of Quantum well Superlattices made of CuCl, CuBr and CuI,” Physica E: Low-Dimensional Systems and Nanostructures, Vol. 41, No. 1, 2008, pp. 45-49. doi:10.1016/j.physe.2008.05.022
[10]	M. Ameri, D. Rached, M. Rabah and R. Khenata, “Structural and Electronic Properties Calculations of BexZn1-xSe Alloy,” Materials Sciences in Semiconductor Processing, Vol. 10, No. 1, 2007, pp. 6-13. doi:10.1016/j.mssp.2007.01.003
[11]	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
[12]	2007. http:// www.physics.ucdavis.edu/_savrasov/S
[13]	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
[14]	P. Blochl, O. Jepsen and O. K. Andersen, “Improved Tetrahedron Method for Brillouin Zone Integrations,” Physical Review B, Vol. 49, No. 23, 1994, pp. 1622316233. doi:10.1103/PhysRevB.49.16223
[15]	A. Zunger, S. H. Wei, L. G. Ferreira and J. E. Bernad, “Special Quasirandom Structures,” Physical Review Letters, Vol. 65, No. 3, 1990, pp. 353-356. doi:10.1103/PhysRevLett.65.353
[16]	Z. Charifi, F. El H. Hassan, H. Baaziz, S. Khosravizadeh, S. J. Hashemifar and H. Akbarzadeh, “Structural and Electronic Properties of the Wide-Gap Zn1-xMgxS, Zn1-xMgxSe and Zn1-xMgxTe Ternary Alloys,” Journal of Physics: Condensed Matter, Vol. 17, No. 14, 2005, pp. 7077-7088. doi:10.1088/0953-8984/17/44/001
[17]	F. El H. Hassan, B. Amrani and F. Bahsoun, “Ab Initio Investigations of Zinc Chalcogenides Semiconductor Alloys,” Physica B: Condensed Matter, Vol. 391, No. 2, 2007, pp. 363-370. doi:10.1016/j.physb.2006.10.020
[18]	H. Baaziz, Z. Charifi, F. El H. Hassan, S. J. Hashmifar and H. Akbarzadeh, “FP-LAPW Investigations of Zn1-x BexS, Zn1-xBexSe and Zn1-xBexTe Ternary Alloys,” Physica Status Solidi (B), Vol. 243, No. 6, 2006, pp. 1296-1305. doi:10.1002/pssb.200541481
[19]	B. Amrani, F. El H. Hassan and M. Zoeter, “First-Principles Study of Rocksalt AgClxBr1-x Alloys,” Physica B: Condensed Matter, Vol. 396, No. 1-2, 2007, pp. 192-198. doi:10.1016/j.physb.2007.04.004
[20]	B. Amrani, F. El H. Hassan, R. Khenata and H. Akbarzadeh “Theoretical Study of CuxAg1-xI Alloys,” Journal of Physics and Chemistry of Solids, Vol. 70, No. 7, 2009, pp. 1055-1061. doi:10.1016/j.jpcs.2009.05.003
[21]	S. Labidi, M. Labidi, H. Meradji, S. Ghemid, F. El H. Hassan, “Structural, Electronic, Thermodynamic and Optical Properties of SrS1-xOx Mixed Crystals,” Physica B: Condensed Matter, Vol. 404, No. 21, 2009, pp. 41004105. doi:10.1016/j.physb.2009.07.168
[22]	G. P. Srivastava, J. L. Martins and A. Zunger, “Atomic Structure and Ordering in Semiconductor Alloys,” Physical Review B, Vol. 31, No. 4, 1985, pp. 2561-2564. doi:10.1103/PhysRevB.31.2561
[23]	F. D. Murnaghan, “The Compressibility of Media under Extreme Pressures,” Proceedings of the National Academy of Sciences USA, Vol. 30, 1994, pp. 244-247.
[24]	L. Vegard, “Formation of Mixed Crystals by Solid-Phase Contact,” Journal of Physics, Vol. 5, No 5, 1921, pp. 393395.
[25]	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
[26]	S. Desgreniers, “High Density Phases of ZnO: Structural and Compressive Parameters,” Physical Review B, Vol. 58, No. 21, 1998, pp. 14102-14105. doi:10.1103/PhysRevB.58.14102
[27]	H. Karzel, W. Potzel, M. Kofferlein and W. Schiessl, “Lattice Dynamics and Hyperfine Interactions in ZnO and ZnSe at High External Pressures,” Physical Review B, Vol. 53, No. 17, 1996, pp. 11425-11438. doi:10.1103/PhysRevB.53.11425
[28]	J. E. Jaffe, J. A. Snyder, Z. Lin and A. C. Hess, “LDA and GGA Calculations for High-Pressure Phase Transitions in ZnO and MgO,” Physical Review B, Vol. 62, No. 1, 2000, pp. 1660-1665.
[29]	B. Amrani, I. Chhiboub, S. Hiadsi, T. Benmessabih and N. Hamdadou, “Structural and Electronic Properties of ZnO under High Pressures,” Solid State Communications, Vol. 137, No. 7, 2006, pp. 395-399. doi:10.1016/j.ssc.2005.12.020
[30]	Y. Fei, “Effets of Temperature and Composition on the Bulk Modulus of (Mg, Fe)O,” American Mineralogist, Vol. 84, 1999, pp. 272-276.
[31]	S. Spezial, C. S. Zha, T. S. Duffy and R. J. Hemley, “Quasi-Hydrostatic Compression of Magnesium Oxide to 52 GPa: Implication for the Pressure-Volume-Temperature Equation of State,” Journal of Geophysical Research, 106, No. B1, 2001, pp. 515-528.
[32]	T. Tsuchiya and K. Kawamura, “Systematics of Elasticity: Ab Initio Study in B1-Type Alkaline Earth Oxides,” Journal of Chemical Physics, Vol. 114, No. 22, 2001, pp. 10086-10093. doi:10.1063/1.1371498
[33]	H. K. Mao and P. M. Bell, “Equation of State of MgO and Fe under Static Pressure Conditions,” Journal of Geophysical Research Solid Earth, Vol. 84, No. B9, 1979, pp. 4533-4536. doi:10.1029/JB084iB09p04533
[34]	A. Segura, J. A. Sans, F. J. Manjon, A. Munoz and M. J. Herrera-Cabrera, “Optical Properties and Electronic Structure of Rocksalt ZnO under Pressure,” Applied Physics Letters, Vol. 83, No. 2, 2003, pp. 278-280. doi:10.1063/1.1591995
[35]	R. C. Whited, C. J. Flaten and W. C. Walker, “Exciton Thermoreflectance of MgO and CaO,” Solid State Communications, Vol. 13, No. 11, 1973, pp. 1903-1905. doi:10.1016/0038-1098(73)90754-0
[36]	V. S. Stypanyuk, A. Szasz and B. L. Grigorenko, “Electronic Structure and Optical Properties of MgO Band Structure Calculation and Cluster Model,” Physica Status Solidi (B), Vol. 155, No. 1, 1989, pp. 179-184. doi:10.1002/pssb.2221550116