Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure

Mazin S. Othman

Department of General Science, Faculty of Education, Soran University, Soran-Erbil, Iraq.

DOI: 10.4236/jmp.2013.42026                

Abstract

The elastic properties of lead sulfur selenium are studied using first-principles calculations. The geometry optimized structural parameters for PbS_0.5Se_0.5 under different pressures are listed. The lattice parameter increase with increasing pressure, but enthalpy is constant. However, parameter B and Y decrease and parameter S increase with increasing pressure. The elastic constants satisfy the traditional mechanical stability conditions for these ternary mixed crystals. The elastic modulus as two functions of pressure from 0 - 10 GPa are obtained. The calculated elastic constants C_ij decrease but with different rates under increasing pressure.

Keywords

PbSSe; Elastic Properties; Pressure

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1]	K. S. Badu, C. Vijayan and R. Devanathan, “Strong Quantum Confinement Effects in Polymer-Based PbS Nanostructures Prepared by Ion-Exchange Method,” Materials Letters, Vol. 58, No. 7-8, 2004, pp. 1223-1226. doi:10.1016/j.matlet.2003.09.012
[2]	E. G. See, G. P. Agrawal and N. K. Dutta, “Semiconductors Lazers,” Van Nostrand Reinhold, New York, 1993.
[3]	P. K. Nair, M. Ocampo and A. Fernandez, “Solar Control Characteristics of Chemically Deposited Lead Sulfide Coatings,” Solar Energy Materials, Vol. 20, No. 3, 1990, pp. 235-243. doi:10.1016/0165-1633(90)90008-O
[4]	R. Dalven, H. Ehrenreich, F. Seitz and D. Turnbull, “Electronic Structure of PbS, PbSe, and PbTe,” Solid State Physics, Vol. 28, 1974, pp. 179-224. doi:10.1016/S0081-1947(08)60203-9
[5]	K. Murase, “Anomalous Viscosity in Turbulent Plasma Due to Electromagnetic Instability. II,” Journal of the Physical Society of Japan, Vol. 49, 1980, pp. 725-729. doi:10.1143/JPSJ.49.725
[6]	G. Springholz, V. Holy, M. Pinczolits and G. Bauer, “Self-Organized Growth of Three-Dimensional Quantum-Dot Crystals with fcc-Like Stacking and a Tunable Lattice Constant,” Science, Vol. 282, No. 5389, 1998, pp. 734-737. doi:10.1126/science.282.5389.734
[7]	H. Zogg, C. Maissen, J. Masek, T. Hoshino, S. Blunier and A. N. Tiwari, “Photovoltaic Infrared Sensor Arrays in Monolithic Lead Chalcogenides on Silicon,” Semiconductor Science and Technology, Vol. 6, No. 12C, 1994, pp. C36-C41. doi:10.1088/0268-1242/6/12C/008
[8]	T. Seetawan and H. Wattanasarn, “First Principle Simulation Mechanical Properties of PbS, PbSe, CdTe and PbTe by Molecular Dynamics,” Procedia Engineering, Vol. 32, 2012, pp. 609-613. doi:10.1016/j.proeng.2012.01.1316
[9]	A. I. Lebedev and I. A. Sluchinskaya, “Ferroelectric Phase Transitions in IV-VI Semiconductors Associated with Off-Center Ions,” Ferroelectrics, Vol. 157, No. 1, 1994, pp. 275-280. doi:10.1080/00150199408229518
[10]	A. I. Lebedev and I. A. Sluchinskaya. “Low-Temperature Phase Transitions in Some Quaternary Solid Solutions of IV-VI Semiconductors,” Journal of Alloys and Compounds, Vol. 203, No. 1, 1994, pp. 51-54. doi:10.1016/0925-8388(94)90713-7
[11]	S. Kacimi, A. Zaoui, B. Abbar and B. Bouhafs, “Ab Initio Study of Cubic PbSxSe1-x Alloys,” Journal of Alloys and Compounds, Vol. 462, No. 1-2, 2008, pp. 135-141. doi:10.1016/j.jallcom.2007.07.068?
[12]	M. Labidi, H. Meradji, S. Ghemid and S. Labidi, “Structural, Electronic, Optical and Thermodynamic Properties of PbS, PbSe and Their Ternary Alloy PbS1-xSex,” Modern Physics Letters B, Vol. 25, No. 7, 2011, p. 473. doi:10.1142/S0217984911025729?
[13]	S. Kumar, M. A. M. Khan, A. S. Khan and M. Husain, “Studies on Vacuum Evaporated PbS1?xSex Thin Films,” Optical Materials, Vol. 25, No. 1, 2004, pp. 25-32. doi:10.1016/S0925-3467(03)00211-8
[14]	R. B. Schoolar, J. D. Jensen, G. M. Black, S. Foti and A. C. Bouley, “Multispectral PbSxSe1?x and PbySn1?ySe Photovoltaic Infrared Detectors,” Infrared Physics, Vol. 20, No. 4, 1980, pp. 271-275. doi:10.1016/0020-0891(80)90037-8
[15]	P. Hohenberg and W. Kohn, “Inhomogeneous Electron Gas,” Physical Review B, Vol. 136, 1964, pp. B864-B871.
[16]	W. J. Zhao, X. L. Lei, Y. L. Yan, Z. Yang and Y. H. Luo, “The Structural, Electronic and Optical Properties of InxGa1_xP Alloys,” Physica B: Physics of Condensed Matter, Vol. 405, No. 10, 2010, pp. 2357-2361.
[17]	W. Li and J.-F. Chen, “Electronic and Elastic Properties of PbS under Pressure,” Physica B: Condensed Matter, Vol. 405, No. 5, 2010, pp. 1279-1282. doi:10.1016/j.physb.2009.11.067
[18]	M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard and P. J. Hasnip, “First-Principles Simulation: Ideas, Illustrations and the CASTEP Code,” Journal of Physics: Condensed Matter, Vol. 14, No. 11, 2002, p. 2717. doi:10.1088/0953-8984/14/11/301
[19]	W. Kohn and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects,” Physical Review, Vol. 140, No. 4A, 1965, pp. A1133-A1138. doi:10.1103/PhysRev.140.A1133
[20]	M. Othman and E. Kasap, “Ab Initio Investigation of Structural, Electronic and Optical Properties of InxGa1-xAs, GaAs1-yPy Ternary and InxGa1-xAs1-yPy Quaternary Semiconductor Alloys,” Journal of Alloys and Compounds, Vol. 496, No. 1-2, 2010, pp. 226-233. doi:10.1016/j.jallcom.2009.12.109?
[21]	B.-T. Liou, C.-Y. Lin, S.-H. Yen and Y.-K. Kuo, “First-Principles Calculation for Bowing Parameter of Wurtzite InxGa1-xN,” Optics Communications, Vol. 249, No. 1-3, 2005, pp. 217-223. doi:10.1016/j.optcom.2005.01.013?
[22]	A. D. Milns and D. L. Feucht, “Heterojunctions and Metal-Semiconductor Junctions,” Academic Press, New York and London, 1972.
[23]	N. H. Abrikosov, V. F. Bankina, L. V. Poretskaya, et al., “Semiconductor Compounds, Their Preparation and Properties. Chalcogenides of II, IV and V Group Elements of the Periodic System,” Science, Moscow, 1967.
[24]	B. K. Agrawal and S. Agrawal, “Ab Initio Calculation of the Electronic, Structural, and Dynamical Properties of AlAs and CdTe,” Physical Review B, Vol. 45, No. 15, 1992, pp. 8321-8327. doi:10.1103/PhysRevB.45.8321