Empirical study of elastic properties of BX (X = As, Sb) materials

 
 
 
  • Abstract
  • Keywords
  • References
  • PDF
  • Abstract


    The principal goal of this work is the prediction of elastic properties of Boron-Arsenide (BAs) and Boron- Antimonide (BSb) materials by means of some emperical formulas and with the help of two experimental physical quantities (the bond length and the bulk modulus which are taken from the literature for BAs material and the bond length only for BSb material). The homopolar and heteropolar energies, the bonding-antibonding energy gap, the covalency, the elastic constants, the Kleinman parameter, the Cauchy discrepancy in elastic constant, the Cauchy coefficient, the Born ratio, the cohesive energy and finally the Knoop microhardness are predicted and analyzed in comparison with the available theoretical data of the literature. Our obtained results are in general in agreement with other previous theoretical data.


  • Keywords


    Elastic Properties; Bond-Orbital Model; BAs and BSb Materials.

  • References


      [1] D. S. Yadav, C. kumar, J. Sigh, Parashuram & G. Kumar, "Optoelectronic properties of zinc blende and wurtzite structured binary solids", Journal of Engineering and Computer Innovations, Vol. 3, No. 2, (2012), pp. 26-35. http://dx.doi.org/10.5897/JECI12.005.

      [2] D. Varshney, G. Joshi, M. Varshney & S. Shriya, "Pressure induced mechanical properties of boron based pnictides", Solid State Sciences, Vol. 12, (2010), pp. 864-872. http://dx.doi.org/10.1016/j.solidstatesciences.2010.02.003.

      [3] M. Sarwan, P. Bhardwaj & S. Singh, "Zinc-blende to rock-salt structural phase transition of BP and BAs under high pressure ", Chemical Physics, Vol. 426, (2013), pp. 1-8. http://dx.doi.org/10.1016/j.chemphys.2013.09.008.

      [4] B. Bouhafs, H. Aourag & M. Cartier, "Trends in band-gap pressure coefficients in boron compounds BP, BAs, and BSb", Journal of Physics: Condensed Matter, Vol. 12, (2000), pp. 5655-5668. http://dx.doi.org/10.1088/0953-8984/12/26/312.

      [5] H. Meradji, S. Drablia, S. Ghemid, H. Belkhir, B. Bouhafs & A. Tadjer, "First-principles elastic constants and electronic structure of BP, BAs, and BSb", Physica Status Solidi B, Vol. 241, No. 13, (2004) pp. 2881-2885. http://dx.doi.org/10.1002/pssb.200302064.

      [6] B. Bouhafs, H. Aourag, M. Ferhat & M Certier, "Competition between the ionic and covalent character in the series of boron compounds BP, BAs, and BSb", Journal of Physics: Condensed Matter, Vol. 11, (1999), pp. 5781–5796. http://dx.doi.org/10.1088/0953-8984/11/30/309.

      [7] A. Zaoui & F. El Haj Hassan, "Full potential linearized augmented plane wave calculations of structural and electronic properties of BN, BP, BAs and BSb", Journal of Physics: Condensed Matter, Vol. 13, (2001), pp. 253- 262. http://dx.doi.org/10.1088/0953-8984/13/2/303.

      [8] R. G. Greene, H. Luo, A. L. Ruoff, S. S. Trail & F. DiSalvo Jr, "Pressure Induced Metastable Amorphization of BAs: Evidence for a Kinetically Frustrated Phase Transformation", Physical Review Letters, Vol. 73, (1994), pp. 2476-2479. http://journals.aps.org/prl/abstract/10. 1103/PhysRevLett.73.2476.

      [9] S. Dalui, S. N. Das, S. Hussain, D. Paramanik, S. Verma, and A. K Pal, "BSb films: Synthesis and characterization," Journal of Crystal Growth Vol. 305, (2007), pp. 149 - 155. http://dx.doi.org/10.1016/j.jcrysgro.2007.04.031.

      [10] M. L. Cohen, "Calculation of Bulk Moduli of Diamond and Zinc-Blende Solids", Physical Review B, Vol. 32, (1985), pp. 7988-7991. http://dx.doi.org/10.1103/PhysRevB.32.7988.

      [11] S. Adachi, "Properties of Group-IV, III-V and II-VI Semiconductors", John Wiley & Sons, England, (2005). http://dx.doi.org/10.1002/0470090340.

      [12] A. Bahadur & M. Mishra, "Dependence of ionicity and mechanical properties on valence electron density in binary tetrahedral semiconductors", Journal of Research in Physics Vol. 36, No. 1, (2012), pp. 31 - 42. http://dx.doi.org/10.2478/v10242-012-0011-1.

      [13] J. C. Phillips, "Bonds and Bands in Semiconductors, Academic Press", New York, 1973. www.amazon.com/Bonds-Bands-Semiconductors.../160650133X.

      [14] N. E. Christensen, S. Satpathy & Z. Pawlowska, "Bonding and Ionicity in Semiconductors," Physical Review B, Vol. 36, No. 2, (1987), pp. 1032-1050. http://dx.doi.org/10.1103/PhysRevB.36.1032.

      [15] V. Kumar, G. M. Prasad, A. R. Chetal, & D. Chandra, "Microhardness and bulk modulus of binary tetrahedral semiconductors," Journal of Physics and Chemistry of Solids Vol. 57, No. 4, (1996), pp., 503-506. http://www.sciencedirect.com/science/article/pii/0022369795002650.

      [16] M. Kitamura, S. Muramatsu & W. A. Harrison, "Elastic properties of semiconductors studied by extended Hückel theory", Physical Review B, Vol. 46, No. 3, (1992), pp. 1351-1357. http://dx.doi.org/10.1103/PhysRevB.46.1351.

      [17] S. G. Shen, "Calculation of the elastic properties of semiconductors", Journal of Physics: Condensed Matter, Vol. 6, No. 42, (1994), pp. 8733-8743. http://dx.doi.org/10.1088/0953-8984/6/42/006.

      [18] A. A. Marmalyuk, R. Kh. Akchurin & V. A. Gorbylev, "Evaluation of Elastic Constants of AlN, GaN, and InN", Inorganic Materials, Vol. 3, No. 7, (1998), pp. 833 -837. ftp://ftp.siplus.ru/pub/siplus/.../InorgMat7_98MarmalLO.pdf.

      [19] S. Q. Wang & H. Q. Ye, "First-principles study on elastic properties and phase stability of III-V compounds", Physica Status Solidi B, Vol. 240, No. 1, (2003), pp. 45-54. http://dx.doi.org/10.1002/pssb.200301861.

      [20] A. S. Verma, "Extant ionic charge theory for bond orbital model based on the tight-binding method: A semi-empirical model applied to wide-bandgap II-VI and III-V semiconductors", Materials Science in Semiconductor Processing, Vol. 29, (2015), pp. 2-15. http://dx.doi.org/10.1016/j.mssp.2014.05.033.

      [21] S. Muramatsu & M. Kitamura, "Simple expressions for elastic constants c11, c12, and c44 and internal displacements of semiconductors", Journal of Applied Physics, Vol. 73, No. 9, (1993), pp. 4270-4272. http://dx.doi.org/+10.1063/1.352807.

      [22] S. Daoud, N. Bioud, & N. Bouarissa, "Structural phase transition, elastic and thermal properties of boron arsenide: Pressure-induced effects", Materials Science in Semiconductor Processing, Vol. 31, (2015), pp. 124- 130. http://dx.doi.org/10.1016/j.mssp.2014.11.024.

      [23] M. Ustundag, M. Aslan & Battal G. Yalcin, "The first-principles study on physical properties and phase stability of Boron-V (BN, BP, BAs, BSb and BBi) compounds", Computational Materials Science, Vol. 81, (2014), pp. 471- 477. http://dx.doi.org/10.1016/j.commatsci.2013. 08.056.

      [24] M.A. Berding, A. Sher, M. van Schilfgaarde &An-Ban Chen, "Fracture and Hardness characteristics of Semiconductor Alloys", Final Report, SRI International, November 1988, http://www.dtic.mil/dtic/tr/fulltext/u2/a204807.pdf.

      [25] D. Varshney, G. Joshi, N. Kaurav & R. K. Singh, "Structural phase transition (zincblende - rocksalt) and elastic properties in AlY (Y = N, P and as) compounds: Pressure-induced effects", Journal of Physics and Chemistry of Solids, Vol. 70, (2009), pp. 451- 458. http://dx.doi.org/10.1016/j.jpcs.2008.11.021.

      [26] A. S. Verma, B. K. Sarkar &V. K. Jindal, "Cohesive energy of zincblende (AIIIBV and AIIBVI) structured solids", Pramana journal of physics, Vol. 74, No. 5, (2010), pp. 851-855. link.springer.com/article/10.1007%2Fs12043-010-0105-9.

      [27] A. Šimůnek & J. Vackář, " Hardness of Covalent and Ionic Crystals: First-Principle Calculations", Physical Review Letters, Vol. 96, (2006), 085501 (4pp). http://dx.doi.org/10.1103/PhysRevLett.96.085501.

      [28] D. R. Lide (Ed), Handbook of Chemistry and Physics, 77th Edition, CRC Press, Boca Raton, FL, (1996). ISBN: 0849304776 9780849304774.

      [29] L. Garbato & A. Rucci, "Microhardness of ternary chalcopyrite semiconductors", Philosophical Magazine, Vol.35, No. 6, (1977), pp. 1685-1688. http://dx.doi.org/10.1080/14786437708232990.

      [30] V. P. Shaileshkumar, "Application of pseudopotential theory to certain binary, ternary and quaternary semiconductors," Thesis of Doctor of Philosophy in Physics, Sardar Patel University, India (January- 2012). http://hdl.handle.net/10603/7350.


 

View

Download

Article ID: 4022
 
DOI: 10.14419/ijsw.v3i1.4022




Copyright © 2012-2015 Science Publishing Corporation Inc. All rights reserved.