Optoelectronic and thermal properties of boron-bismuth compound

  • Abstract
  • Keywords
  • References
  • PDF
  • Abstract

    In the present work, we report ?rst principles calculations of the near-neighbor distance (bond length) and the average energy gap using the pseudopotential plane wave method, in the framework of the density functional theory (DFT) within the local density approximation (LDA) and the Hartwigzen-Goedecker-Hutter (HGH) scheme for the pseudopotential of Boron- Bismuth compound in its structure zincblende phase.

    The refractive index, the plasmon energy, the force constants, the lattice energy, the homopolar and heteropolar energies, the ionicity, the linear optical susceptibility, the hardness, the dielectric constants, the Debye temperature and the melting temperature are then predicted by mean of some simple emperical formulas. The results obtained are analyzed and compared with the available theoretical data of the literature

    Keywords: Optoelectronic and Thermal Properties, BBi Compound.

  • References

    1. S. Shinde, M. Talati, K. Jha. Prafulla, & S. P. Sanyal, "Theoretical study of the transverse acoustic phonons of GaSb at high pressure", Pramana Journal of Physic, Vol.63, No.2, (2004), pp.425-429. http://www.ias.ac.in/pramana/ns/ns60.
    2. A. Zaoui, D. Madouri & M. Ferhat, "First-principles study of the ground state stability of IIIV bismuth compounds", Philosophical Magazine Letters, Vol.89, No.12, (2009), pp.807-813, DOI:10.1080/09500830903304125.
    3. D. Madouri & M. Ferhat, "How do electronic properties of conventional III-V semiconductors hold for the III-V boron bismuth BBi compound?", Physica Status Solidi (b), Vol.242, No.14, (2005), pp. 2856-2863, DOI: 10.1002/pssb.200441121.
    4. P. Blaha, K. Schwarz, P. Sorantin & S. B Trickey, "Full-potential, linearized augmented plane wave programs for crystalline systems", Computer Physics Communications. Vol.59, No.2, (1990), pp. 399-415. http://www.readcube.com/articles/10.1016/0010- 4655(90)90187-6.
    5. S. Cui, W. Feng, H. Hu, Z. Feng & Y. Wang, "First principles studies of phase stability, electronic and elastic properties in BBi compound", Computational Materials Science, Vol.47, No.4, (2010), pp. 968-972. http://www.sciencedirect.com/science/article/pii/S0927025609004418.
    6. E. Deligz, K. Colakoglu, Y. O. Ciftci, & H. Ozisik, "The first principles study on boron bismuth compound", Computational Materials Science, Vol.39, No.3, (2007), pp. 533-540. http://www.sciencedirect.com/science/article/pii/S0927025606002321.
    7. S. Singh, & M. Sarwan, "Structural phase transition and high pressure elastic behavior of BX (X= Sb, Bi) compounds", Journal of optoelectronics and advanced materials, Vol.12, No.10, (2010), pp. 2106-2112. http://www. joam.inoe.ro/download.php?idu=2623.
    8. E. Engel & R. M. Dreizler, "Density Functional Theory", Springer-Verlag, New York, (2011).
    9. X. Gonze, G. M. Rignanese, M. Verstraete, et al. "A brief introduction to the ABINIT software package", Zeitschrift fr Kristallographie, Vol.220, No.5-6, (2005), pp. 558-562. dx.doi.org/10.1524/zkri.220.5.558.65066.
    10. S. Goedecker, M. Teter & J. Hutter, "Separable dual-space gaussian pseudopotentials", Physical Review B, Vol.54, No.3, (1996), pp. 1703-1710. DOI: http://dx.doi.org/10.1103/PhysRevB.54.1703.
    11. C. Hartwigsen, S. Goedecker & J. Hutter, "Relativistic separable dual-space gaussian pseudopotentials from H to Rn", Physical Review B, Vol.58, No.7, (1998), pp. 3641-3662, DOI: http://dx.doi.org/10.1103/PhysRevB.58.3641.
    12. H .J. Monkhorst & J. D. Pack, "Special points for Brillouin-zone integrations", Physical Review B, Vol.13, No.12, (1976), pp. 5188-5192. DOI: http://dx.doi.org/10.1103/PhysRevB.13.5188.
    13. R. R. Reddy, Y. Nazeer Ahammed, P. Abdul Azeem, K. Rama Gopal, B. Sasikala Devi &T. V. R. Rao, "Dependence of Physical Parameters of Compound Semiconductors on Refractive Index", Defense Science Journal, Vol. 53, No. 3, (2003), pp. 239-248. http://www. publications.drdo.gov.in/ojs/index.php/dsj/article/view/2272.
    14. V. Kumar & J. K. Singh, "Model for calculating the refractive index of different materials", Indian Journal of Pure and Applied Physics, Vol.48, (2010), pp. 571-574. http://www.nusod.org/piprek/guden96msmse.pdf.
    15. P. J. L. Herve, & L. K. J. Vandamme, "Empirical temperature dependence of the refractive index of semiconductors", Journal of Applied Physics, Vol. 77, No. 10, (1995) pp. 5476 5477. http://www. link.springer.com/content/pdf/10.1007%2FBF00665719.pdf.
    16. M. Anani, C. Mathieu, S. Lebid, Y. Amar, Z. Chama & H. Abid, "Model for calculating the refractive index of a III-V semiconductor", Computational Materials Science, Vol.41, No.4, (2008), pp. 570-575. www.sciencedirect.com/science/article/pii/S0927025607001577.
    17. B. G. Yalcin, M. Ustundag & M. Aslan, "Optical Properties of BN and BBi Compounds", Acta Physica Polonica A, Vol.125, No.2, (2014), pp. 574-576. http://www.przyrbwn.icm.edu.pl/APP/PDF/125/a125z2p131.pdf.
    18. S. K. Gorai & P. Mahto, "Plasmon energy and lattice energy of binary tetrahedral semiconductors and I-VII ionic compounds", Indian Journal of Physics, Vol.86, No.4, (2012), pp. 273-277. http://www.link.springer.com/content/pdf/10.1007%2Fs12648-012-0053-y.pdf
    19. J. I. Gersten & F. W. Smith, "The physics and chemistry of materials", New York: John Wiley & Sons, (2001).
    20. G. S. Kumar, "Analysis of Ionicity using Plasmon Energy and Electro Negativity Difference of Binary Tetrahedral Semiconductors and Ionic Compounds", Research Journal of Physical Sciences, Vol.1, No.3, (2013), pp. 6-11. www.isca.in/PHY_SCI/Archive/v1/.../2.ISCA-RJPS-2013-013.pdf.
    21. V. Kumar, A. K. Shrivastava, Anita Sinha, & Vijeta Jha, "Dielectric properties of different materials", Indian Journal of Pure and Applied Physics, Vol. 51, No. 1(2013), pp. 49-54. http://www.nopr.niscair.res.in/handle/123456789/15365.
    22. S. Verma, Naresh Pal, B. K. Sarkar, R. Bhandari & V. K. Jindal, "Dielectric constants of zinc-blende semiconductors", Physica Scripta. Vol. 85, No. 1 (2012), 015705 (4pp). DOI:10.1088/0031-8949/85/01/015705.
    23. Kh. Bouamama, P. Djemia, N. Lebgaa & K. Kassali, "Ab initio calculation of the lattice dynamics of the Boron group-V compounds under high pressure", High Pressure Research, Vol. 27, No. 2 (2007), pp. 269 -277. DOI: 10.1080/08957950701265359
    24. 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://www.academicjournals.org/journal/JECI/article-abstract/DC4DD528645.
    25. A. im?nek & J. Vack?, " Hardness of Covalent and Ionic Crystals: First-Principle Calculations", Physical Review Letters, Vol. 96, (2006), 085501 (4pp). DOI: http://dx.doi.org/10.1103/PhysRevLett.96.085501
    26. F. M. Gao, J. L. He, E. D. Wu, S. M. Liu, D. L. Yu, D. C. Li, S. Y. Zhang, & Y. J. Tian, "Hardness of Covalent Crystals", Physical Review Letters, Vol. 91, No.1 (2003), 015502 (4pp). DOI: http://dx.doi.org/10.1103/PhysRevLett.91.015502.
    27. J. C. Phillips, "Ionicity of the Chemical Bond in Crystals", Reviews of Modern Physics, Vol. 42, No.3 (1970), pp. 317-356, DOI: http: //dx.doi.org/10.1103/RevModPhys.42.317.
    28. V. Kumar, V. Jha, & A. K. Shrivastava, "Debye temperature and melting point of II-VI and III-V semiconductors", Crystal Research and Technology, Vol. 45, No. 9, (2010) pp. 920-924. http://www. onlinelibrary.wiley.com/doi/10.1002/crat.201000268/pdf.
    29. K. Amara, B. Soudini, D. Rached & A. Boudali, "Molecular dynamics study on thermomechanical properties of cubic BBi", Computational Materials Science, Vol. 44, No. 2, (2008) pp. 635-640. DOI: 10.1016/j.commatsci.2008.04.023.
    30. 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.




Article ID: 2760
DOI: 10.14419/ijpr.v2i2.2760

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