Journal of Electronic Materials

, Volume 46, Issue 1, pp 247–264 | Cite as

Structural and Thermoelectronic Properties of Chalcopyrite MgSiX2 (X = P, As, Sb)

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Abstract

We have explored the structural, electronic, optical, and mechanical properties of the magnesium-based chalcopyrites MgSiP2, MgSiAs2, and MgSiSb2 using density functional theory with five different generalized gradient approximation (GGA) functionals: Perdew–Wang (1991), Perdew–Burke–Ernzerhof, revised Perdew–Burke–Ernzerhof, modified Perdew–Burke–Ernzerhof for solids, and Armiento–Mattson (2005) as well as the local density approximation. Change of the constituent element from P to Sb significantly affected the lattice constants, elastic constants, and thermal and dielectric properties. Our theoretically computed results are in reasonable agreement with experiments and other theoretical calculations. The electronic band structure results imply that all three considered compounds are semiconductors. MgSiP2 has the highest value of elastic constants, and bulk and shear moduli compared with the other two binary chalcopyrites. Furthermore, the optical response in terms of the dielectric functions, optical reflectivity, refractive index, extinction coefficient, and electron energy loss of the compounds were also investigated in the energy range from 0 eV to 15 eV. The calculated optical results reveal optical polarization anisotropy for all three compounds, making them useful for optoelectronic device applications. Moreover, specific focus is also given to quantify the dependence of various thermal properties on finite pressure/temperature within the quasiharmonic approximation.

Keywords

Chalcopyrites semiconductor thermal properties optical properties 
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References

  1. 1.
    J.L. Shay and J.H. Wernick, Ternary Chalcopyrite Semiconductors: Growth, Electronic Properties, and Applications (Oxford: Pergamon, 1975), pp. 1–254.CrossRefGoogle Scholar
  2. 2.
    S.R. Römer, P. Kroll, and W. Schnick, J. Phys. Condens. Matter 21, 275407 (2009).CrossRefGoogle Scholar
  3. 3.
    J.E. Jaffe and A. Zunger, Phys. Rev. B 27, 5176 (1983).CrossRefGoogle Scholar
  4. 4.
    J.L. Martins and A. Zunger, Phys. Rev. B 32, 2689 (1985).CrossRefGoogle Scholar
  5. 5.
    J.E. Jaffe and A. Zunger, Phys. Rev. B 29, 1882 (1984).CrossRefGoogle Scholar
  6. 6.
    J.E. Jaffe and A. Zunger, Phys. Rev. B 30, 741 (1984).CrossRefGoogle Scholar
  7. 7.
    S.Y. Sarkisov and S. Picozzi, J. Phys. Condens. Matter 19, 016210 (2007).CrossRefGoogle Scholar
  8. 8.
    P. Zapol, R. Pandey, M. Seel, J.M. Recio, and M.C. Ohmer, J. Phys. Condens. Matter 11, 4517 (1999).CrossRefGoogle Scholar
  9. 9.
    A.G. Petukhov, W.R.L. Lambrecht, and B. Segall, Phys. Rev. B 49, 4549–4558 (1994).CrossRefGoogle Scholar
  10. 10.
    V. Kumar, S.K. Tripathy, V. Jha, and B.P. Singh, Phys. Lett. A 378, 519 (2014).CrossRefGoogle Scholar
  11. 11.
    T. Ouahrani, Eur. Phys. J. B 86, 369 (2013).CrossRefGoogle Scholar
  12. 12.
    T. Ouahrani, Y.Ö. Çiftci, and M. Mebrouki, J. Alloys Compd. 610, 372 (2014).CrossRefGoogle Scholar
  13. 13.
    S.J. Park, Y. Cho, S.H. Moon, J.E. Kim, D.-K. Lee, J. Gwak, J. Kim, D.-K. Kim, and B.K. Min, J. Phys. D Appl. Phys. 47, 135105 (2014).CrossRefGoogle Scholar
  14. 14.
    V.L. Shaposhnikov, A.V. Krivosheeva, F.A. D’Avitaya, J.-L. Lazzari, and V.E. Borisenko, Phys. Stat. Sol. (b) 245, 142 (2008).CrossRefGoogle Scholar
  15. 15.
    F. Chiker, Z. Kebbab, R. Miloua, and N. Benramdane, Solid State Commun. 151, 1568 (2011).CrossRefGoogle Scholar
  16. 16.
    C. Suh and K. Rajan, Appl. Surf. Sci. 223, 148 (2004).CrossRefGoogle Scholar
  17. 17.
    S.C. Erwin and I. Žutić, Nat. Mater. 3, 410 (2004).CrossRefGoogle Scholar
  18. 18.
    V.L. Shaposhnikov, A.V. Krivosheeva, V.E. Borisenko, J.-L. Lazzari, and F.A. d’Avitaya, Phys. Rev. B 85, 205201 (2012).CrossRefGoogle Scholar
  19. 19.
    S. Ullah, G. Murtaza, R. Khenata, and A.H. Reshak, Mater. Sci. Semicond. Process. 26, 79 (2014).CrossRefGoogle Scholar
  20. 20.
    L. Shi, J. Hu, Y. Qin, Y. Duan, L. Wu, X. Yang, and G. Tang, J. Alloys Compd. 611, 210 (2014).CrossRefGoogle Scholar
  21. 21.
    M.V. Schilfgaarde, N. Newman, T.J. Peshek, T.J. Coutts, and T.A. Gessert, in Photovoltaic Specialists Conference (PVSC), 34th IEEE (2009), pp. 001297.Google Scholar
  22. 22.
    D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45, 566 (1980).CrossRefGoogle Scholar
  23. 23.
    J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).CrossRefGoogle Scholar
  24. 24.
    J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).CrossRefGoogle Scholar
  25. 25.
    B. Hammer, L.B. Hansen, and J.K. Norskøv, Phys. Rev. B 59, 7413 (1999).CrossRefGoogle Scholar
  26. 26.
    R. Armiento and A.E. Mattsson, Phys. Rev. B 72, 085108 (2005).CrossRefGoogle Scholar
  27. 27.
    J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).CrossRefGoogle Scholar
  28. 28.
    G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).CrossRefGoogle Scholar
  29. 29.
    G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).CrossRefGoogle Scholar
  30. 30.
    A.A. Vaipolin, Fiz. Tverd. Tela 15, 1430 (1973). [Sov. Phys. Solid State 15, 965 (1973)].Google Scholar
  31. 31.
    M. Rasander and M.A. Moram, J. Chem. Phys. 143, 144104 (2015).CrossRefGoogle Scholar
  32. 32.
    Y.L. Page and P. Saxe, Phys. Rev. B 65, 104104 (2002).CrossRefGoogle Scholar
  33. 33.
    M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos, and B.M. Klein, Phys. Rev. B Condens. Matter 41, 10311 (1990).CrossRefGoogle Scholar
  34. 34.
    Z. Yang, X. Wang, L. Liu, S. Yang, and X. Su, Solid State Sci. 13, 1604 (2011).CrossRefGoogle Scholar
  35. 35.
    S. Sharma, A.S. Verma, and V.K. Jindal, Mater. Res. Bull. 53, 218 (2014).CrossRefGoogle Scholar
  36. 36.
    Z.-J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, and J. Meng, Phys. Rev. B 76, 054115 (2007).CrossRefGoogle Scholar
  37. 37.
    V.V. Bannikov, I.R. Shein, and A.L. Ivanovskii, J. Alloys Compd. 533, 71 (2012).CrossRefGoogle Scholar
  38. 38.
    J.B. Levine, S.H. Tolbert, and R.B. Kaner, Adv. Funct. Mater. 19, 3519 (2009).CrossRefGoogle Scholar
  39. 39.
    W. Voigt, Lehrbuch der Kristallphysik, 2nd ed. (Leipzig and Berlin: B.G. Teubner, 1910) [reprinted in 1928].Google Scholar
  40. 40.
    A. Reuss and Z. Angew, Math. Mech. 9, 49 (1929).Google Scholar
  41. 41.
    R. Hill, Proc. R. Soc. Lond. Ser. A 65, 349 (1952).CrossRefGoogle Scholar
  42. 42.
    S.F. Pugh, Philos. Mag. 45, 823 (1954).CrossRefGoogle Scholar
  43. 43.
    D.G. Pettifor, Mater. Sci. Technol. 8, 345 (1992).CrossRefGoogle Scholar
  44. 44.
    I. Papadimitriou, C. Utton, A. Scott, and P. Tsakiropoulos, Metall. Mater. Trans. A 46, 566 (2015).CrossRefGoogle Scholar
  45. 45.
    H. Fu, D. Li, F. Peng, T. Gao, and X. Cheng, J. Alloys Compd. 473, 255 (2009).CrossRefGoogle Scholar
  46. 46.
    I. N. Frantsevich, F. F. Voronov, S. A. Bokuta, in Elastic Constants and Elastic Moduli of Metals and Insulators Handbook, ed. by I.N. Frantsevich (Naukova Dumka, Kiev, 1983), pp. 60–180.Google Scholar
  47. 47.
    P. Ravindran, L. Fast, P.A. Korzhavyi, and B. Johansson, J. Appl. Phys. 84, 4891 (1998).CrossRefGoogle Scholar
  48. 48.
    D.H. Chung and W.R. Buessem, Anisotropy in Single Crystal Refractory Compound, vol 2, ed. by F.W. Vahldiek and S.A. Mersol (New York: Plenum, 1968), p. 217.Google Scholar
  49. 49.
    S.I. Ranganathan and M. Ostoja-Starzewski, Phys. Rev. Lett. 101, 055504 (2008).CrossRefGoogle Scholar
  50. 50.
    M.A. Blanco, E. Francisco, and V. Luana, Comput. Phys. Commun. 158, 57 (2004).CrossRefGoogle Scholar
  51. 51.
    E. Francisco, M.A. Blanco, and G. Sanjurjo, Phys. Rev. B 63, 094107 (2001).CrossRefGoogle Scholar
  52. 52.
    S. Sharma, A.S. Verma, R. Bhandari, and V.K. Jindal, Comput. Mater. Sci. 26, 108 (2014).CrossRefGoogle Scholar
  53. 53.
    B. Ai, X. Luo, J. Yu, W. Miao, and P. Hub, Comput. Mater. Sci. 82, 37 (2014).CrossRefGoogle Scholar
  54. 54.
    X. Zha, S. Li, R. Zhang, and Z. Lin, Commun. Comput. Phys. 16, 201 (2014).CrossRefGoogle Scholar
  55. 55.
    C.H.L. Goodman, Semicond. Sci. Technol. 6, 725 (1991).CrossRefGoogle Scholar
  56. 56.
    Z. Zhaochun, P. Ruiwu, and C. Nianyi, Mater. Sci. Eng. B 54, 149 (1998).CrossRefGoogle Scholar
  57. 57.
    K. Momma and F. Izumi, J. Appl. Crystallogr. 44, 1272 (2011).CrossRefGoogle Scholar
  58. 58.
    I. Ahmad and M. Maqbool, Comput. Phys. Commun. 185, 2829 (2014).CrossRefGoogle Scholar
  59. 59.
    C.M.I. Okoye, J. Phys. Condens. Matter 15, 5945 (2003).CrossRefGoogle Scholar
  60. 60.
    F. Wooten, Optical Properties of Solids (New York: Academic, 1972).Google Scholar
  61. 61.
    N. Korozlu, K. Colakoglu, E. Deligoz, and Y.O. Ciftci, Opt. Commun. 284, 1863 (2011).CrossRefGoogle Scholar
  62. 62.
    B. Amin, I. Ahmad, M. Maqbool, S. Goumri-Said, and R. Ahmad, J. Appl. Phys. 109, 023109 (2011).CrossRefGoogle Scholar
  63. 63.
    P. Ravindran, A. Delin, B. Johansson, O. Eriksson, and J.M. Wills, Phys. Rev. B 59, 1776 (1999).CrossRefGoogle Scholar

Copyright information

© The Minerals, Metals & Materials Society 2016

Authors and Affiliations

  1. 1.Department of PhysicsGazi UniversityAnkaraTurkey
  2. 2.Department of Electrics and EnergyAhi Evran UniversityKirsehirTurkey
  3. 3.Photonics Application and Research CenterGazi UniversityAnkaraTurkey

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