Acta Metallurgica Sinica (English Letters)

, Volume 26, Issue 3, pp 285–292 | Cite as

Elastic and thermo-physical properties of stannite-type Cu2ZnSnS4 and Cu2ZnSnSe4 from first-principles calculations

Article
First Online:
Received:
Revised:

Abstract

Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) with optimum band gaps about 1.5 eV are important absorbers for solar cells. The elastic constants and the thermo-physical properties of the stannite-type CZTS and CZTSe are calculated by using density-functional theory (DFT) and the quasi-harmonic Debye model. The bonding strength along the [100] and [010] directions is the same to that along the [001] direction and the shear elastic properties of the {001} plane are anisotropic for CZTS and CZTSe. Both compounds exhibit ductile behavior due to their high ratio of bulk modulus to shear modulus (K/G). The values of thermal capacity are close to 200 J/(mol·K) at above 300 K, and the thermal expansion coefficients decrease with increasing pressure at same temperature. The entropy is variable by power-exponent, and the internal energy is almost linear with increasing temperature for CZTS and CZTSe. The Gibbs energy of CZTS is lower than that of CZTSe under same temperature and pressure. The Debye temperatures are 297 and 232 K, and Grüneisen parameters are 2.36 and 2.37 for CZTS and CZTSe at 300 K, respectively.

Key Words

Elastic property Thermo-physical property First-principles Cu2ZnSnS4 Cu2ZnSnSe4 
This is a preview of subscription content, log in to check access.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. [1]
    F. Jiang, H.L. Shen, W. Wang and L. Zhang, Appl. Phys. Express 4 (2011) 074101.CrossRefGoogle Scholar
  2. [2]
    J.J. Scragg, P.J. Dale and L.M. Peter, Thin Solid Films 517 (2009) 2481.CrossRefGoogle Scholar
  3. [3]
    H. Katagiri, K. Jimbo, M. Tahara, H. Araki and K. Oishi, Mater. Res. Soc. Symp. Proc. 1165 (2009) 1165-M04-01.Google Scholar
  4. [4]
    D.A. Barkhouse, O. Gunawan, T. Gokmen, T.K. Todorov and D.B. Mitzi, Prog. Photovolt: Res. Appl. 20 (2012) 6.CrossRefGoogle Scholar
  5. [5]
    T. Maeda, S. Nakamura and T. Wada, Mater. Res. Symp. Proc. 1165 (2009) 1165-M04-03.Google Scholar
  6. [6]
    T. Maeda, S. Nakamura and T. Wada, Phys. Status Solidi C 6 (2009) 1261.CrossRefGoogle Scholar
  7. [7]
    X.C. He and H.L. Shen, Phys. B 406 (2011) 4604.CrossRefGoogle Scholar
  8. [8]
    S. Chen, X.G. Gong, A. Walsh and S.H. Wei, Appl. Phys. Lett. 94 (2009) 041903.CrossRefGoogle Scholar
  9. [9]
    T. J. Gürel, C. Sevik and T. Cagm, Phys. Rev. B 84 (2011) 205201.CrossRefGoogle Scholar
  10. [10]
    P. Hohenberg and W. Kohn, Phys. Rev. B 136 (1964) 864.CrossRefGoogle Scholar
  11. [11]
    M.A. Blanco, E. Francisco and V. Luana, Comput. Phys. Commun. 158 (2004) 57.CrossRefGoogle Scholar
  12. [12]
    X.M. Tao, P. Jund, C. Colinet and J.C. Tedenac, Phys. Rev. B 80 (2009) 104103.CrossRefGoogle Scholar
  13. [13]
    P.E. Blöch, Phys. Rev. B 50 (1994) 17953.CrossRefGoogle Scholar
  14. [14]
    G. Kresse and D. Joubert, Phys. Rev. B 59 (1999) 1758.CrossRefGoogle Scholar
  15. [15]
    G. Kresse and J. Furthmuller, Phys. Rev. B 54 (1996) 11169.CrossRefGoogle Scholar
  16. [16]
    G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6 (1996) 15.CrossRefGoogle Scholar
  17. [17]
    J.P. Perdew, K. Bucke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.CrossRefGoogle Scholar
  18. [18]
    J.P. Perdew and A. Zunger, Phys. Rev. B 3 (1981) 5048.CrossRefGoogle Scholar
  19. [19]
    H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13 (1972) 5188.CrossRefGoogle Scholar
  20. [20]
    M. Methfessel and A.T. Paxton, Phys. Rev. B 40 (1989) 3616.CrossRefGoogle Scholar
  21. [21]
    P. Vinet, J.H. Rose, J. Ferrante and J.R. Smith, J. Phys.: Condens. Matter 1 (1989) 1941.CrossRefGoogle Scholar
  22. [22]
    C. Kittel, Introduction to solid state physics, 7th ed, Wiley, New York, 1996, p. 505.Google Scholar
  23. [23]
    Z. Wu, E. Zhao, H. Xiang, X. Hao, X. Liu and J. Meng, Phys. Rev. B 76 (2007) 054115.CrossRefGoogle Scholar
  24. [24]
    M. Born and K. Huang, Dynamical theory of crystal lattices, Clarendon, Oxford, U.K., 1954, p.1.Google Scholar
  25. [25]
    M.A. Blanco, A.M. Pendas, E. Francisco, J.M. Recio and R. Franco, J. Mol. Struct. THEOCHEM. 368 (1996) 245.CrossRefGoogle Scholar
  26. [26]
    M. Forez, J.M. Recio, E. Francisco, M.A. Blanco and A.M. Pendas, Phys. Rev. 66 (2002) 144112.CrossRefGoogle Scholar
  27. [27]
    E. Francisco, J.M. Recio, M.A. Blanco, A. Martın Pendás and A. Costales, J. Phys. Chem. A 102 (1998) 1595.CrossRefGoogle Scholar
  28. [28]
    E. Francisco, M.A. Blanco, and G. Sanjurjo, Phys. Rev. B 63 (2001) 094107.CrossRefGoogle Scholar
  29. [29]
    N. Nakayama and K. Ito, Appl. Surf. Sci. 92 (1996) 171.CrossRefGoogle Scholar
  30. [30]
    T. Maeda, S. Nakamura, H. Kou, T. Wada, K. Inoue, and Y. Yamaguchi, Technol. Dig. PVSEC 19 (2009) CIG-O-44.Google Scholar
  31. [31]
    K. Lau and A.K. McCurdy, Phys. Rev. B 58 (1998) 8980.CrossRefGoogle Scholar
  32. [32]
    S.F. Pugh, Philos. Mag. 45 (1954) 823.Google Scholar
  33. [33]
    S. Raju, K. Sivasubramanian and E. Mohandas, J. Alloys Compd. 416 (2006) 58.CrossRefGoogle Scholar

Copyright information

© The Chinese Society for Metals and Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Xiancong He
    • 1
  • Jinhong Pi
    • 1
  • Yuming Dai
    • 1
  • Xiaoquan Li
    • 1
  1. 1.Department of Materials Science and EngineeringNanjing Institute of TechnologyNanjingChina

Personalised recommendations