Mechanical and electronical properties of ZnS under pressure

• Autorzy: Bilge M. , Özdemir Kart S. , Kart H. H. , Cagin T.
• Języki publikacji: EN

Abstrakty

EN

Purpose: The wide-gap semiconductor materials are very important for application in the fields of optical device technology. ZnS is wide-gap semiconductor that is attractive material due to the polymorphic structural transformation and it is suitable semiconductor for applications in infrared optics, ultraviolet laser devices, electronic image display, high-density optical memory, solar cell etc. The goal is to evaluate mechanical and electrical properties of ZnS dunder pressure. Design/methodology/approach: We report ab-initio calculations of lattice constants, bulk modulus and elastic constants of the B1 (rocksalt), B3 (zincblende) and B4 (wurtzite) structures of ZnS. Ab-initio calculations are based on the density functional theory (DFT) within generalized gradient approximation (GGA) for the exchange-correlation potential. Findings: Phase transition pressures from B4 phase to B3 phase, from B3 phase to B1 phase and from B4 phase to B1 are predicted from intersection of the enthalpy-pressure data for the three phases. These results are consistent with the experimental and other theoretical calculations. Mechanical properties of ZnS under high pressure are also calculated. It is seen that the mechanical properties of ZnS under high pressure are quite different from those ambient condition. The band structure, density of states (DOS) and energy gaps are also given for B3 structure of ZnS. Research limitations/implications: The results are compared with the previous theoretical and experimental data. Originality/value: Evaluation of mechanic and electronical properties of ZnS under pressure.

Słowa kluczowe

EN

semiconductors; ab initio calculations; phase transitions; elastic and electronic properties

PL

półprzewodniki; obliczenia ab initio; przemiany fazowe

• Wydawca: International OCSCO World Press
• Czasopismo: Journal of Achievements in Materials and Manufacturing Engineering
• Rocznik: 2008
• Tom: Vol. 31, nr 1
• Strony: 29--34
• Opis fizyczny: Bibliogr. 28 poz., tab., wykr.

Twórcy

autor

Bilge M.

autor

Özdemir Kart S.

autor

Kart H. H.

autor

Cagin T.

• Department of Physics, Pamukkale University Kinikli Campus, 20020, Denizli, Turkey,

Bibliografia

• [1] S. Q. Wang, Firs-principle study of the anisotropic thermal expansion of Wurtzite ZnS, Applied Physics Letters 88 (2006) 061902/1-061902/3.
• [2] R. Chen, X. F. Li, L. C. Cai, J. Zhu, Pressure induced phase transition in ZnS Solid State Communications 139 (2006) 246-249.
• [3] A. Qteish, A. Munoz, Stability and structural properties of ZnS and ZnSe under high pressure, Physica Status Solidi (b) 223 (2001) 417-423.
• [4] R. Kheneta, A. Bouhemadou, M. Sahnoun, A. H. Reshak, H. Baltache, M. Rabah, Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure, Computational Materials Science 38 (2006) 29-38.
• [5] G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physics Review B 54/16 (1996) 11169-11186.
• [6] G. Kresse, J. Furthmüller, Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science 6 (1996) 15-50.
• [7] P. E. Blöch, Projector augmented-wave method, Physisc Review B 50 (1994) 17953-17959.
• [8] J. P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physics Review Letters 77 (1996) 3865-3868.
• [9] F. Birch, Finite Elastic Strain of Cubic Crystals, Physics Review 71 (1947) 809-824.
• [10] E. C. Hu, L. L. Sun, Y. Z. Zeng, R. X. Chen, Pressure temperature induced phase transition of ZnS from firsr-principles calculations, Chinese Physics Letters 25 (2008) 675-678.
• [11] S. Desgreniers, L. Beaulieu, I. Lepage, Pressure-induced structural changes in ZnS, Physics Review B 61 (2000) 8726-8733.
• [12] M. Catti, Y. Noel, R. Dovesi, Full piezoelectric tensors of wurtzite and zinc blende ZnO and ZnS by first-principles calculations, Journal of Physics and Chemistry of Solids 64 (2003) 2183-2190.
• [13] M. Bilge, S. O. Kart, H. H. Kart, B3-B1 Phase Transition and Pressure Dependence of Elastic Properties of ZnS, Materials Chemistry and Solids, 2008.
• [14] J. Zhao, First-principles study of atomic nitrogen solid with cubic gauche structure, Physics Letters A 360 (2007) 645-648.
• [15] J. E. Jaffe, R. Randey, M. J. Seel, Ab initio high-pressure structural and electronic properties of ZnS, Physics Review B 47 (1993) 6299-6303.
• [16] R. Gangadharan, V. Jayalakshmi, J. Kalaiselvi, S. Mohan, R. Murugan, B. Palanivel, Electronic and structural properties of zinc chalcogenides ZnX (X=S, Se, Te), Journal of Alloys Compounds 359 (2003) 22-26.
• [17] A. Nazzal, A. Qteish, Ab initio pseudopotential study of the structural phase transformations of ZnS under high pressure, Physics Review B 53 (1996) 8262-8266.
• [18] R. A. Casali, N. E. Christensen, Elastic constants and deformation potentials of ZnS and ZnSe under pressure, Solid State Communications 108 (1998) 793-798.
• [19] T. V. Anil, C. S. Menona, K. S. K. Kumar, K. P. Jayachandran, Third-order elastic constants of ZnS and ZnSe, Journal of Physics and Chemistry of Solids 65 (2004) 1053-1057.
• [20] O. Madelung, Numerical Data and Functional Relationships in Science and Technology, New Series, 17b, Springer-Verlag, Berlin, 1982.
• [21] D. Berlincourt, H. Jaffe, L. R. Shiozawa, Electroelastic properties of the sulfides, selenides, and tellurides of zinc and cadmium, Physics Review 29 (1963) 1009-1013.
• [22] S. Ves, U. Schwarz, N. E. Christensen, K. Syassen, M. Caradona, Cubic ZnS under pressure: Optical-absorption edge, phase transition, and calculated equation of state, Physics Review B 42 (1990) 9113-9117.
• [23] C. Y. Yeh, Z. W. Lu, S. Froyen, A. Zunger, Zinc-blende-wurtzite polytypism in semiconductors, Physics Review B 42 (1992) 10086-10096.
• [24] Y. N Xu, W. Y. Ching, Electronic, optical, and structural properties of some wurtzite crystals, Physics Review B 48 (1993) 4335-4355.
• [25] R. R. Reeber, G. W. Powell, Thermal expansion of ZnS from 2* to 317*K. Journal of Applied Physics 38 (1967) 1531-1538.
• [26] H. Neumann, Review: Lattice dynamics and related properties of A ^l B ^lll C ^Vl 2 and A ^ll B ^lV C ^V 2, Crystal Research and Technology 39 (2004) 939-958.
• [27] Y. Imai, A. Watanabe, I. Shimono, Comparison of electronic structures of doped ZnS and ZnO calculated by a first-principle pseudopotential method, Journal of Materials Science-Materials in Electronics 14 (2003) 149-155.
• [28] R. Laihia, J. A. Leiro, K. Kokko, K. Mansikka, The x-ray K β 2.5-emission band and the electronic structure of Zn, ZnS and ZnSe crystals, Journal of Physics Condensed Matter 8 (1996) 6791-6801.