Elastic constants and optical phonon frequencies of BX (X= P, As, and Sb) semiconductors: Semi-empirical prediction

 
 
 
  • Abstract
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  • Abstract


    Based on some simple empirical formulas established by Adachi in, Properties of group-IV, III-V and II-VI semiconductors, John Wiley & Sons, Chichester (2005), and the experimental lattice constants reported in the literature; the present work aims to predict the elastic constants and some other significant properties of cubic zinc-blende boron compounds (BP, BAs and BSb). The obtained values of C12and C44 are in general good agreement with other data of the literature, while C11 and B are slightly lower. The zone-center longitudinal optical (LO) and transverse optical (TO) phonon frequencies are also obtained. The LO and TO phonon frequencies of BP compound were found at 866.6and 834.5 cm–1, respectively; these of BAs were found at 731.3 and 727.1 cm–1, respectively; while for the BSb narrow-gap semiconducting compound were found at around 598.3and 586.2 cm–1, respectively. These two later values are in general slightly lower than the calculated values, and the observed Raman spectroscopy values reported in the literature.

     


  • Keywords


    Boron Compounds; Lattice Parameter; Elastic Constants; Dynamical Properties; Thermal Properties.

  • References


      [1] A. Rastogi, P. Rajpoot, and U. P. Verma, "Properties of group III–V semiconductor: BAs", Bulletin of Materials Science, Vol. 42, No. 3, (2019), 112 (11pp). https://doi.org/10.1007/s12034-019-1758-8.

      [2] A. S. Verma, "Extant ionic charge theory for bond orbital model based on the tight-binding method: A semi-empirical model applied to wide-band gap II-VI and III-V semiconductors", Materials Science in Semiconductor Processing, Vol. 29, No. 1, (2015), pp. 2-15. https://doi.org/10.1016/j.mssp.2014.05.033.

      [3] S. N. Das, R. Bhunia, S. Hussain, R. Bhar, B.R. Chakraborty, and A.K. Pal, " Synthesis and characterization of boron antimonide films by pulsed laser deposition technique", Applied Surface Science, Vol. 353, No. 6,(2015), pp. 439- 448. https://doi.org/10.1016/j.apsusc.2015.06.157.

      [4] Y. Yao, D. König, and M. Green, "Investigation of boron antimonide as hot carrier absorber material ", Solar Energy Materials and Solar Cells, Vol. 111, (2014), pp. 123-126. https://doi.org/10.1016/j.solmat.2012.12.029.

      [5] K. Bouamama, P. Djemia, N. Lebgaa and 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. https://doi.org/10.1080/08957950701265359.

      [6] L. Lindsay, D. A. Broido, and T. L. Reinecke, "First-principles determination of ultrahigh thermal conductivity of boron arsenide: A Competitor for Diamond? “ Physical Review Letters, Vol. 111, No. 2, (2013), 025901 (5pp). https://doi.org/10.1103/PhysRevLett.111.025901.

      [7] S. Daoud, N. Bioud, N. Lebga, L. Belagraa and R. Mezouar, " Pressure effect on structural, elastic and electronic properties of (B3) BSb compound ", Indian Journal of Physics, Vol. 87, No.4, (2013), pp. 355-362.https://doi.org/10.1007/s12648-012-0231-y.

      [8] S. Daoud, "Structural and piezoelectric properties of BSb under high pressure: A DFT study ", Journal of Nano-and Electronic Physics: Vol. 11, No.5, (2019), pp. 05004 (4pp). https://doi.org/10.21272/jnep.11(5).05004.

      [9] S. Daoud, "Empirical study of elastic properties of BX (X = As, Sb) materials ", International Journal of Scientific World, Vol.3, No.1, (2015), pp. 37-42.https://doi.org/10.14419/ijsw.v3i1.4022.

      [10] S. Daoud, "Sound velocities and thermal properties of BX (X=As, Sb) compounds", International Journal of Scientific World, Vol.3, No.1, (2015), pp. 43-48.https://doi.org/10.14419/ijsw.v3i1.4039.

      [11] S. Daoud and A. Latreche, "Optical properties and electronic polarizability of boron-antimonide semiconductor ", International Journal of Physical Research: Vol. 5, No.2, (2017), pp. 43-45. https://doi.org/10.14419/ijpr.v5i2.7910.

      [12] N. Bioud, X-W. Sun, S. Daoud, T. Song, and Z-J. Liu, "Structural stability and thermodynamic properties of BSb under high pressure and temperature", Materials Research Express, Vol. 5, No. 8, (2018) 085904 (12 pp). https://doi.org/10.1088/2053-1591/aad3a5.

      [13] C. Malica, and A. Dal Corso, "Temperature dependent elastic constants and thermodynamic properties of BAs: An ab initio investigation", Journal of Applied Physics, Vol. 127, No.24, (2020), pp. 245103 (6pp).https://doi.org/10.1063/5.0011111.

      [14] S. Adachi, "Properties of group-IV, III-V and II-VI semiconductors", John Wiley & Sons Ltd, England, (2005). ISBN 0-470-09032-4. https://doi.org/10.1002/0470090340.

      [15] S. Daoud, N. Bioud, L. Belagraa, and N. Lebga, "Elastic, optoelectronic and thermal properties of boron phosphide ", Journal of Nano-and Electronic Physics: Vol. 5, No.4, (2013), pp. 04061 (6pp). https://jnep.sumdu.edu.ua/download/numbers/2013/4/articles/jnep_2013_V5_04061.pdf.

      [16] F. Tian, K. Luo, C. Xie, B. Liu, X. Liang, L. Wang, G. A. Gamage, H. Sun, H. Ziyaee, J. Sun, Z. Zhao, B. Xu, G. Gao, X.-F. Zhou, and Z. Ren, "Mechanical properties of boron arsenide single crystal ", Applied Physics Letters, Vol. 114, No.13, (2019), pp. 131903 (5 pp). https://doi.org/10.1063/1.5093289.

      [17] S. Daoud, "Mechanical properties of BBi compound under pressure", International Journal of Scientific World, Vol.3, No.1, (2015), pp. 69-75. https://doi.org/10.14419/ijsw.v3i1.4218.

      [18] M. Ustundag, M. Aslan, and 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, No.1, (2014), pp. 471-477. https://doi.org/10.1016/j.commatsci.2013.08.056.

      [19] P. Verma, and P. S. Bisht, "Ab-initio study of AlN in zinc-blende and rock-salt phases ", Solid State Sciences, Vol.12, No.5, (2010), pp. 665-669. https://doi.org/10.1016/j.solidstatesciences.2008.12.002.

      [20] S. Daoud, K. Loucif, N. Bioud, and N. Lebga, "First-principles study of structural, elastic and mechanical properties of zinc-blende boron nitride (B3-BN) ", Acta Physica Polonica A, Vol. 122, No. 1, (2012), pp.109-115. https://doi.org/10.12693/APhysPolA.122.109.

      [21] S. Daoud, "Mechanical and piezoelectric properties, sound velocity and Debye temperature of thallium-phosphide under pressure", International Journal of Advanced Research in Physical Science, Vol. 1, No. 6, (2014), pp. 1-11. www.arcjournals.org/pdfs/ijarps/v1i6/1.pdf.

      [22] S. Daoud, " Sound velocities and thermal properties of BeX (X=S, Se and Te) alkaline-earth chalcogenides", International Journal of Scientific World, Vol.5, No.1, (2017), pp. 9-12.https://doi.org/10.14419/ijsw.v5i1.6929.

      [23] P. K. Jha, and M. Talati, "Mechanical, elastic and anharmonic properties of zinc blende MgS compound ", Physica Status Solidi B, Vol. 239, No. 2, (2003), pp. 291-296. https://doi.org/10.1002/pssb.200301829.

      [24] T. Özer, "Study of first principles on anisotropy and elastic constants of YAl3 compound", Canadian Journal of Physics, Vol. 98, No. 4, (2020), pp. 357-363.https://doi.org/10.1139/cjp-2018-0448.

      [25] V. P. Vassiliev, B. Legendre,and V. P. Zlomanov, "The critical analysis and mutual coherence of the thermodynamic data of the AIIIBV phases", Intermetallics, Vol. 19, No. 12, (2011), pp. 1891-1901. https://doi.org/10.1016/j.intermet.2011.07.023.

      [26] J. Tan, G. Ji, X. Chen, L. Zhang, and Y. Wen, "The high-pressure phase transitions and vibrational properties of zinc-blende XTe (X = Zn, Cd, Hg): Performance of local-density-approximation density functional theory", Computational Materials Science Vol. 48, No. 4, (2010), pp. 796-801.https://doi.org/10.1016/j.commatsci.2010.03.037.

      [27] W. A. Harrison, "Electronic structure and the properties of solids", W.H. Freeman, San Francisco, (1980). (reprinted by Dover, New York, 1988).

      [28] D. Wolverson, D. M. Bird, C. Bradford, K. A. Prior, and B. C. Cavenett, " Lattice dynamics and elastic properties of zinc-blende MgS", Physical Review B, Vol. 64, No. 11, (2001) 113203 (xx pp). https://doi.org/10.1103/PhysRevB.64.113203.

      [29] D. Touat, M. Ferhat and A. Zaoui, "Dynamical behaviour in the boron III-V group: a first-principles study", Journal of Physics: Condensed Matter, Vol. 18, No. 15, (2006), pp. 3647-3654. https://doi.org/10.1088/0953-8984/18/15/011.

      [30] R. M. Lyddane, R. G. Sachs, and E. Teller, "On the polar vibrations of alkali halides", Physical Review, Vol. 59, No. 8, (1941), pp. 673-
      676. https://doi.org/10.1103/PhysRev.59.673.

      [31] S. Daoud, A. Bencheikh, and L. Belagraa, "Quasi-linear correlation between high-frequency and static dielectric constants in II-VI and III-V semiconductors ", International Journal of Physical Research, Vol. 5, No.1, (2017), pp. 4-6. https://doi.org/10.14419/ijpr.v5i1.6961.

      [32] S. Labidi, H. Meradji, S. Ghemid, S. Meçabih, and B. Abbar, " Pressure dependence of electronic and optical properties of zincblende BP, BAs and BSb compounds", Journal of Optoelectronics and Advanced Materials, Vol. 11, No. 7, (2009), pp. 994 - 1001. http://joam.inoe.ro/index.php?option=magazine&op=view&idu=19 89&catid=40.


 

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Article ID: 31001
 
DOI: 10.14419/ijpr.v8i2.31001




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