First principles study of two-dimensional early transition metal carbides | MRS Communications Skip to main content
Springer Nature Link
Log in

First principles study of two-dimensional early transition metal carbides

  • Research Letters
  • Published:
MRS Communications Aims and scope Submit manuscript

Abstract

Recently, we reported on the facile synthesis of a number of two-dimensional early transition metal carbides and nitrides, derived from the MAX phases, that we labeled MXenes. Herein, we report on the electronic and elastic properties—investigated by first principles calculations utilizing the generalized gradient approximation within the density functional theory—of the following two-dimensional transition metal carbides: Ti2C, Ti3C2, Ti4C3, V2C, Cr2C, Zr2C, Hf2C, and Ta2C, Ta3C2, and Ta4C3. Similar to the MAX phases, the MXenes are found to be metallic and possess high elastic moduli when stretched along the basal planes.

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

Access this article

Log in via an institution

Subscribe and save

Springer+ Basic
¥17,985 /Month
  • Get 10 units per month
  • Download Article/Chapter or eBook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Price includes VAT (Japan)

Instant access to the full article PDF.

Institutional subscriptions

Figure 1
Figure 2
Table 1.
Figure 3

Similar content being viewed by others

Explore related subjects

Discover the latest articles, news and stories from top researchers in related subjects.

References

  1. B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis: Single-layer MoS2 transistors. Nat. Nanotechnol. 6, 147 (2011).

    Article  CAS  Google Scholar 

  2. F. Schwierz: Graphene transistors. Nat. Nanotechnol. 5, 487 (2010).

    Article  CAS  Google Scholar 

  3. Y. Zhu, S. Murali, M.D. Stoller, K.J. Ganesh, W. Cai, P.J. Ferreira, A. Pirkle, R.M. Wallace, K.A. Cychosz, M. Thommes, D. Su, E.A. Stach, and R.S. Ruoff: Carbon-based supercapacitors produced by activation of graphene. Science 332, 1537 (2011).

    Article  CAS  Google Scholar 

  4. E. Yoo, J. Kim, E. Hosono, H.-S. Zhou, T. Kudo, and I. Honma: Large reversible Li storage of graphene nanosheet families for use in rechargeable lithium ion batteries. Nano Lett. 8, 2277 (2008).

    Article  CAS  Google Scholar 

  5. S. Stankovich, D.A. Dikin, G.H.B. Dommett, K.M. Kohlhaas, E.J. Zimney, E.A. Stach, R.D. Piner, S.T. Nguyen, and R.S. Ruoff: Graphene-based composite materials. Nature 442, 282 (2006).

    Article  CAS  Google Scholar 

  6. D. Wu, F. Zhang, P. Liu, and X. Feng: Two-dimensional nanocomposites based on chemically modified graphene. Chem. Eur. J. 17, 10804 (2011).

    Article  CAS  Google Scholar 

  7. K.P. Loh, Q. Bao, P.K. Ang, and J. Yang: The chemistry of graphene. J. Mater. Chem. 20, 2277 (2010).

    Article  CAS  Google Scholar 

  8. Y. Gogotsi: Controlling graphene properties through chemistry. J. Phys. Chem. Lett. 2, 2509 (2011).

    Article  CAS  Google Scholar 

  9. D. Pacile, J.C. Meyer, C.O. Girit, and A. Zettl: The two-dimensional phase of boron nitride: Few-atomic-layer sheets and suspended membranes. Appl. Phys. Lett. 92, 133107 (2008).

    Article  Google Scholar 

  10. R. Ma and T. Sasaki: Nanosheets of oxides and hydroxides: ultimate 2D charge-bearing functional crystallites. Adv. Mater. 22, 5082 (2010).

    Article  CAS  Google Scholar 

  11. K.S. Novoselov, D. Jiang, F. Schedin, T.J. Booth, V.V. Khotkevich, S.V. Morozov, and A.K. Geim: Two-dimensional atomic crystals. Proc. Natl Acad. Sci. 102, 10451 (2005).

    Article  CAS  Google Scholar 

  12. M. Naguib, M. Kurtoglu, V. Presser, J. Lu, J. Niu, M. Heon, L. Hultman, Y. Gogotsi, and M.W. Barsoum: Two-dimensional nanocrystals produced by exfoliation of Ti3AlC2. Adv. Mater. 23, 4248 (2011).

    Article  CAS  Google Scholar 

  13. M. Naguib, O. Mashtalir, J. Carle, V. Presser, J. Lu, L. Hultman, Y. Gogotsi, and M.W. Barsoum: Two-dimensional transition metal carbides. ACS Nano 6, 1322 (2012).

    Article  CAS  Google Scholar 

  14. M.W. Barsoum: The MN + 1AXN phases: a new class of solids: Thermodynamically stable nanolaminates. Prog. Solid State Chem. 28, 201 (2000).

    Article  CAS  Google Scholar 

  15. M. Naguib, J. Come, B. Dyatkin, V. Presser, P.-L. Taberna, P. Simon, M.W. Barsoum, and Y. Gogotsi: MXene: a promising transition metal carbide anode for lithium-ion batteries. Electrochem. Commun. 16, 61 (2012).

    Article  CAS  Google Scholar 

  16. K.N. Kudin, G.E. Scuseria, and B.I. Yakobson: C2F, BN, and C nanoshell elasticity from ab initio computations. Phys. Rev. B 64, 235406 (2001).

    Article  Google Scholar 

  17. Q. Zhao, M.B. Nardelli, and J. Bernholc: Ultimate strength of carbon nanotubes: a theoretical study. Phys. Rev. B 65, 144105 (2002).

    Article  Google Scholar 

  18. H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S.I. Simak, D.C. Langreth, and B.I. Lundqvist: Van der Waals density functional for layered structures. Phys. Rev. Lett. 91, 126402 (2003).

    Article  CAS  Google Scholar 

  19. H. Sato, K. Ono, T. Sasaki, and A. Yamagishi: First-principles study of two-dimensional titanium dioxides. J. Phys. Chem. B 107, 9824 (2003).

    Article  CAS  Google Scholar 

  20. M.E. Kurtoglu, T. Longenbach, K. Sohlberg, and Y. Gogotsi: Strong coupling of Cr and N in Cr–N-doped TiO2 and its effect on photocatalytic activity. J. Phys. Chem. C 115, 17392 (2011).

    Article  CAS  Google Scholar 

  21. I.R. Shein and A.L. Ivanovskii: Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n = 1, 2, and 3) from de-intercalated MAX phases: first-principles probing of their structural, electronic properties and relative stability. Comput. Mater. Sci. 65, 104 (2012).

    Article  CAS  Google Scholar 

  22. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, and M.C. Payne: First principles methods using CASTEP. Z. Kristallogr. 220, 567 (2005).

    CAS  Google Scholar 

  23. Z. Wu and R.E. Cohen: More accurate generalized gradient approximation for solids. Phys. Rev. B 73, 235116 (2006).

    Article  Google Scholar 

  24. M.B. Kanoun and M. Jaouen: Structure of the ternary carbide Ti3SnC2 from ab initio calculations. J. Phys. Condens. Matter. 20, 085211 (2008).

    Article  Google Scholar 

  25. E. Konstantinova, S.O. Dantas, and P.M.V.B. Barone: Electronic and elastic properties of two-dimensional carbon planes. Phys. Rev. B 74, 035417 (2006).

    Article  Google Scholar 

  26. K.H. Michel and B. Verberck: Theory of the elastic constants of graphite and graphene. Phys. Status Solidi. B 245, 2177 (2008).

    Article  CAS  Google Scholar 

  27. G.R. Gruzalski and D.M. Zehner: Defect states in substoichiometric tantalum carbide. Phys. Rev. B 34, 3841 (1986).

    Article  CAS  Google Scholar 

  28. S.E. Lofland, J.D. Hettinger, K. Harrell, P. Finkel, S. Gupta, M.W. Barsoum and G. Hug: Elastic and electronic properties of select M2AX phases. Appl. Phys. Lett. 84, 508 (2004).

    Article  CAS  Google Scholar 

  29. M. Sahnoun, C. Daul, M. Driz, J.C. Parlebas, and C. Demangeat: FP-LAPW investigation of electronic structure of TaN and TaC compounds. Comput. Mater. Sci. 33, 175 (2005).

    Article  CAS  Google Scholar 

Download references

Acknowledgments

This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the US Department of Energy under Contract No. DE-AC02-05CH11231, Subcontract 6951370 under the Batteries for Advanced Transportation Technologies (BATT) Program. This work was also supported by the Commonwealth of Pennsylvania’ s Ben Franklin Technology Development Authority through the Ben Franklin Technology Partners of Southeastern Pennsylvania.

Author information

Authors and Affiliations

  1. Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139; and Gurallar ArtCraft Inc., Kutahya, Turkey

    Murat Kurtoglu

  2. Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania, 19104, USA

    Michael Naguib, Yury Gogotsi & Michel W. Barsoum

  3. A.J. Drexel Nanotechnology Institute, Drexel University, Philadelphia, Pennsylvania, 19104, USA

    Yury Gogotsi

Authors
  1. Murat Kurtoglu
    View author publications

    You can also search for this author inPubMed Google Scholar

  2. Michael Naguib
    View author publications

    You can also search for this author inPubMed Google Scholar

  3. Yury Gogotsi
    View author publications

    You can also search for this author inPubMed Google Scholar

  4. Michel W. Barsoum
    View author publications

    You can also search for this author inPubMed Google Scholar

Corresponding author

Correspondence to Yury Gogotsi.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Kurtoglu, M., Naguib, M., Gogotsi, Y. et al. First principles study of two-dimensional early transition metal carbides. MRS Communications 2, 133–137 (2012). https://doi.org/10.1557/mrc.2012.25

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1557/mrc.2012.25