Abstract
First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnS x Se1−x ternary alloys using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized gradient approximation (WC-GGA) and Perdew–Wang local density approximation (LDA) were used for the exchange–correlation potential. For band structure calculations, in addition to WC-GGA approximation, both Engel–Vosko (EV-GGA) generalized gradient approximation and recently proposed modified Becke–Johnson (mBJ) potential approximation have been used. Our investigation on the effect of composition on lattice constant, bulk modulus and band gap for ternary alloys shows a linear dependence on alloy composition with a small deviation. The microscopic origins of the gap bowing were explained using the approach of Zunger and co-workers. Besides, a regular-solution model was used to investigate the thermodynamic stability of the alloys which mainly indicates a phase miscibility gap. Finally, the quasi-harmonic Debye model was applied to see how the thermal properties vary with temperature at different pressures.
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References
Boutaiba F et al 2009 Superlattices Microstruct. 46 823
Prevenslik T V 2000 J. Lumin. 87 1210
Yamamoto T et al 2001 Physica B 308 916
Zhu Y and Bando Y 2003 Chem. Phys. Lett. 377 367
Mirov S B 2002 Opt. Lett. 27 909
Janetzko F and Jug K 2004 J. Phys. Chem. A 108 5449
Xu H et al 2008 Adv. Mater. 20 3294
Wang M et al 2007 Adv. Mater. 19 4491
El-Shazly A A et al 1985 Appl. Phys. A 36 51
Kumar V and Sharma T P 1998 Opt. Mater. 10 253
Kim J S et al 1996 Solid State Commun. 100 817
Wu B J et al 1996 Appl. Phys. Lett. 68 379
Han J et al 1997 Eds II–VI blue/green light emitters: device physics and epitaxial growth, semiconductor and semimetals 44 17
Godlewski M et al 2003 J. Lumin. 102 455
Shen D et al 2003 J. Mater. Sci. Lett. 22 483
Okuyama H et al 1998 Phys. Rev. B 57 2257
Borna H et al 1998 J. Cryst. Growth 184/185 1132
Song J H et al 2000 J. Cryst. Growth 214/215 460
Sunghoon Park et al 2012 Curr. Appl. Phys. 12 499
Tang T P et al 2009 J. Alloys Compd. 488 250
Bernard J E and Zunger A 1987 Phys. Rev. B 36 3199
Gabrel’yan B V et al 2000 J. Struct. Chem. 41 403
Kassali K and Bouarissa N 2002 Mater. Chem. Phys. 76 255
Benkabou F et al 2003 Physica B 337 147
Mesri D et al 2007 Comput. Mater. Sci. 39 453
Hakan Gürel H et al 2013 Mater. Sci. Semicond. Process. 16 1619
Blanco M A et al 2004 Comput. Phys. Commun. 158 57
Andersen O K 1975 Phys. Rev. B 42 3063
Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
Kohn W and Sham L J 1965 Phys. Rev. 140 1133
Blaha P et al 2008 WIEN2K, an augmented plane wave plus local orbitals program for calculating crystal properties (Vienna, Austria)
Perdew J P et al 1996 Phys. Rev. Lett. 77 3865
Wu Z and Cohen R E 2006 Phys. Rev. B 73 235116
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
Engel E and Vosko S H 1993 Phys. Rev. B 47 13164
Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
Becke A D and Johnson E R 2006 J. Chem. Phys. 124 221101
Agrawal B K et al 1997 J. Phys.: Condens. Matter 9 1763
Mohammad R and Katırcıoğlu S 2009 J. Alloys Compd. 469 504
De Almeida J S and Ahuja R 2006 Appl. Phys. Lett. 89 061913
Miloua R et al 2008 Phys. Lett. A 372 1910
Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 5390
Vegard L 1921 Z. Phys. 5 17
Scharmann A et al 1979 J. Lumin. 18–19 833
Ozawa L and Nagashima Y 1964 J. Electrochem. Soc. Jpn. 32 26
Homann T et al 2006 Solid State Sci. 8 44
Bernard J E and Zunger A 1986 Phys. Rev. Lett. 34 5992
Swalin R A 1961 Thermodynamics of solids (New York: Wiley)
Ferreira L G et al 1999 Phys. Rev. B 40 3197
Blanco M A et al 1996 J. Mol. Struct. Theochem. 368 245
Flórez M et al 2002 Phys. Rev. B 66 144112
Debye P 1912 Ann. Phys. 39 789
Madelung O 1982 Landolt Bornstein: numerical data and functional relationships in science and technology vol. 17b
Lee S G and Chang K J 1995 Phys. Rev. B 52 1918
Hakan Gürel H et al 2012 Superlattices Microstruct. 51 725
Hacini K et al 2011 Comput. Mater. Sci. 50 3080
Khenata R et al 2006 Comput. Mater. Sci. 38 29
Fleszar A and Hanke W 2005 Phys. Rev. B 71 045207
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BENDAIF, S., BOUMAZA, A., NEMIRI, O. et al. First-principle calculations of the structural, electronic, thermodynamic and thermal properties of ZnS x Se1−x ternary alloys. Bull Mater Sci 38, 365–372 (2015). https://doi.org/10.1007/s12034-015-0877-0
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DOI: https://doi.org/10.1007/s12034-015-0877-0