Skip to main content
SpringerLink
Log in

Structural and electronic properties of MX3 (M = Ti, Zr and Hf; X = S, Se, Te) from first principles calculations

  • Regular Article
  • Published:
The European Physical Journal B Aims and scope Submit manuscript

Abstract

The structural and electronic properties of layered TiS3, TiSe3, TiTe3, HfS3, HfSe3, HfTe3, ZrS3, ZrSe3 and ZrTe3 with structure P21/m have been investigated using density functional theory for the first time at the atomic level within the vdW-DF and vdW-TS approximations to account for long range dispersive forces, which is important in predicting layered material interlayer spacing accurately. To get reasonable estimates of the band gaps, MBJ band structure calculations were performed. With exception of the tellurides and TiSe3, which are found to be metallic, the compounds are indirect band gap semiconductors with band gap in the range of 0.44 to 2.04 eV. The minimum direct band gaps were found to be in a similar range. The elastic constants of these structures confirm their mechanical stability by satisfying all the stability criteria for monoclinic structures. Phonon band structure and thermal properties were calculated using density functional perturbation theory. The phonon dispersion relations show that the structures are stable under small atomic displacements.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. K. Novoselov, D. Jiang, F. Schedin, T. Booth, V. Khotkevich, S. Morozov, A. Geim, Proc. Natl. Acad. Sci. USA 102, 10451 (2005)

    Article  ADS  Google Scholar 

  2. R. Tenne, A. Wold, Appl. Phys. Lett. 47, 707 (1985)

    Article  ADS  Google Scholar 

  3. Y. Feldman, E. Wasserman, D. Srolovitz, R. Tenne, Science 267, 222 (1995)

    Article  ADS  Google Scholar 

  4. M. Remskar, A. Mrzel, Z. Skraba, A. Jesih, M. Ceh, J. Demšar, P. Stadelmann, F. Lévy, D. Mihailovic, Science 292, 479 (2001)

    Article  ADS  Google Scholar 

  5. R. Chau, S. Datta, M. Doczy, B. Doyle, B. Jin, J. Kavalieros, A. Majumdar, M. Metz, M. Radosavljevic, Nanotechnol. IEEE Trans. 4, 153 (2005)

    Article  ADS  Google Scholar 

  6. J. Wilson, A. Yoffe, Adv. Phys. 18, 193 (1969)

    Article  ADS  Google Scholar 

  7. H. Ramakrishna Matte, A. Gomathi, A.K. Manna, D.J. Late, R. Datta, S.K. Pati, C. Rao, Angew. Chem. 122, 4153 (2010)

    Article  Google Scholar 

  8. R. Tenne, M. Redlich, Chem. Soc. Rev. 39, 1423 (2010)

    Article  Google Scholar 

  9. T. Korn, S. Heydrich, M. Hirmer, J. Schmutzler, C. Schüller, Appl. Phys. Lett. 99, 102109 (2011)

    Article  ADS  Google Scholar 

  10. K.F. Mak, C. Lee, J. Hone, J. Shan, T.F. Heinz, Phys. Rev. Lett. 105, 136805 (2010)

    Article  ADS  Google Scholar 

  11. A. Ramasubramaniam, D. Naveh, E. Towe, Phys. Rev. B 84, 205325 (2011)

    Article  ADS  Google Scholar 

  12. J. Wilson, F. Di Salvo, S. Mahajan, Adv. Phys. 50, 1171 (2001)

    Article  ADS  Google Scholar 

  13. R. Friend, A. Yoffe, Adv. Phys. 36, 1 (1987)

    Article  ADS  Google Scholar 

  14. K. Patel, J. Prajapati, R. Vaidya, S. Patel, Bull. Mater. Sci. 28, 405 (2005)

    Article  Google Scholar 

  15. M. Moustafa, T. Zandt, C. Janowitz, R. Manzke, Phys. Rev. B 80, 035206 (2009)

    Article  ADS  Google Scholar 

  16. P. Novák, R. Imhof, O. Haas, Electrochim. Acta 45, 351 (1999)

    Article  Google Scholar 

  17. D. Bullett, J. Phys. C 12, 277 (1979)

    Article  ADS  Google Scholar 

  18. S. Furuseth, L. Brattas, A. Kjekshus, Acta Chem. Scand. 29, 623 (1975)

    Article  Google Scholar 

  19. F. Levy, H. Berger, J. Crystal Growth 61, 61 (1983)

    Article  ADS  Google Scholar 

  20. H. Jin, D. Cheng, J. Li, X. Cao, B. Li, X. Wang, X. Liu, X. Zhao, Solid State Sci. 13, 1166 (2011)

    Article  ADS  Google Scholar 

  21. A. Steffensen, Acta Chem. Scand. 17 (1963)

  22. G. Perluzzo, A. Lakhani, S. Jandl, Solid State Commun. 35, 301 (1980)

    Article  ADS  Google Scholar 

  23. A. Ait-Ouali, S. Jandl, Phys. Rev. B 53, 9852 (1996)

    Article  ADS  Google Scholar 

  24. W. Schairer, M. Shafer, Phys. Stat. Sol. A 17, 181 (1973)

    Article  ADS  Google Scholar 

  25. D. Pacilé, M. Papagno, M. Lavagnini, H. Berger, L. Degiorgi, M. Grioni, Phys. Rev. B 76, 155406 (2007)

    Article  ADS  Google Scholar 

  26. H. Myron, B. Harmon, F. Khumalo, J. Phys. Chem. Solids 42, 263 (1981)

    Article  ADS  Google Scholar 

  27. C. Felser, E. Finckh, H. Kleinke, F. Rocker, W. Tremel, J. Mater. Chem. 8, 1787 (1998)

    Article  Google Scholar 

  28. A. Shkvarin, Y.M. Yarmoshenko, M. Yablonskikh, A. Merentsov, A. Titov, J. Struct. Chem. 55, 1039 (2014)

    Article  Google Scholar 

  29. F. Aryasetiawan, O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998)

    Article  ADS  Google Scholar 

  30. F. Tran, P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)

    Article  ADS  Google Scholar 

  31. K. Lee, É.D. Murray, L. Kong, B.I. Lundqvist, D.C. Langreth, Phys. Rev. B 82, 081101 (2010)

    Article  ADS  Google Scholar 

  32. T. Bučko, S. Lebègue, J. Hafner, J. Ángyán, Phys. Rev. B 87, 064110 (2013)

    Article  ADS  Google Scholar 

  33. S. Baroni, S. De Gironcoli, A. Dal Corso, P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001)

    Article  ADS  Google Scholar 

  34. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)

    Article  MathSciNet  ADS  Google Scholar 

  35. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)

    Article  MathSciNet  ADS  Google Scholar 

  36. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)

    Article  ADS  Google Scholar 

  37. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)

    Article  ADS  Google Scholar 

  38. G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994)

    Article  ADS  Google Scholar 

  39. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  40. M. Ernzerhof, G.E. Scuseria, J. Chem. Phys. 110, 5029 (1999)

    Article  ADS  Google Scholar 

  41. G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996)

    Article  Google Scholar 

  42. A.D. Becke, Phys. Rev. A 38, 3098 (1988)

    Article  ADS  Google Scholar 

  43. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. A 46, 6671 (1992)

    ADS  Google Scholar 

  44. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 48, 4978 (1993)

    Article  ADS  Google Scholar 

  45. A. Togo, F. Oba, I. Tanaka, Phys. Rev. B 78, 134106 (2008)

    Article  ADS  Google Scholar 

  46. A. Togo (2009), http://phonopy.sourceforge.net

  47. M.S.H. Suleiman, Ph.D. thesis, University of the Witwatersrand (2013)

  48. L. Brattas, A. Kjekshus, Acta Chem. Scand. 26, 3441 (1972)

    Article  Google Scholar 

  49. Y.H. Duan, Y. Sun, M.J. Peng, Z.Z. Guo, Solid State Sci. 13, 455 (2011)

    Article  ADS  Google Scholar 

  50. J.P. Watt, J. Appl. Phys. 51, 1520 (1980)

    Article  ADS  Google Scholar 

  51. Z.J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, J. Meng, Phys. Rev. B 76, 054115 (2007)

    Article  ADS  Google Scholar 

  52. Y. chun Ding, M. Chen, W. Wu, Physica B 449, 236 (2014)

    Article  ADS  Google Scholar 

  53. G. Henkelman, A. Arnaldsson, H. Jónsson, Comput. Mater. Sci. 36, 354 (2006)

    Article  Google Scholar 

  54. W. Tang, E. Sanville, G. Henkelman, J. Phys.: Condens. Matter 21, 084204 (2009)

    ADS  Google Scholar 

  55. E. Sanville, S.D. Kenny, R. Smith, G. Henkelman, J. Comput. Chem. 28, 899 (2007)

    Article  Google Scholar 

  56. H. Jiang, J. Chem. Phys. 134, 204705 (2011)

    Article  ADS  Google Scholar 

  57. K. Burke, J. Chem. Phys. 136, 150901 (2012)

    Article  ADS  Google Scholar 

  58. J.D. Chai, P.T. Chen, Phys. Rev. Lett. 110, 033002 (2013)

    Article  ADS  Google Scholar 

  59. G. Perluzzo, S. Jandl, P. Girard, Can. J. Phys. 58, 143 (1980)

    Article  ADS  Google Scholar 

  60. G. Xiuying, G. Fengsheng, T. Yamaguchi, H. Kan, M. Kumagawa, Crystal Res. Technol. 27, 1087 (1992)

    Article  Google Scholar 

  61. I. Ferrer, J. Ares, J. Clamagirand, M. Barawi, C. Sánchez, Thin Solid Films 535, 398 (2013)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg, Wits, 2050, South Africa

    Mahmud Abdulsalam & Daniel P. Joubert

Authors
  1. Mahmud Abdulsalam
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Daniel P. Joubert
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Mahmud Abdulsalam.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Abdulsalam, M., Joubert, D. Structural and electronic properties of MX3 (M = Ti, Zr and Hf; X = S, Se, Te) from first principles calculations. Eur. Phys. J. B 88, 177 (2015). https://doi.org/10.1140/epjb/e2015-60005-x

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjb/e2015-60005-x

Keywords

Search

Navigation