First principles study of two-dimensional early transition metal carbides

MRS Communications

Volumn 2, Issue 4, 2012, Pages 133-137

  Kurtoglu, Murat ^a,b   Naguib, Michael ^c   Gogotsi, Yury ^c,d   Barsoum, Michel W ^c  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b Gurallar ArtCraft Inc   (Turkey)

^c Drexel University   (United States)

^d DREXEL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85011458741     PISSN: 21596859     EISSN: 21596867     Source Type: Journal    
DOI: 10.1557/mrc.2012.25     Document Type: Article

References (29)

1. B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis: Single-layer MoS2 transistors. Nat. Nanotechnol. 6, 147 (2011).
2. F. Schwierz: Graphene transistors. Nat. Nanotechnol. 5, 487 (2010).
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).AMBIGUOUS (4 citations)
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).AMBIGUOUS (4 citations)
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).
6. D. Wu, F. Zhang, P. Liu, and X. Feng: Two-dimensional nanocomposites based on chemically modified graphene. Chem. Eur. J. 17, 10804 (2011).
7. K.P. Loh, Q. Bao, P.K. Ang, and J. Yang: The chemistry of graphene. J. Mater. Chem. 20, 2277 (2010).
8. Y. Gogotsi: Controlling graphene properties through chemistry. J. Phys. Chem. Lett. 2, 2509 (2011).
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).
10. R. Ma and T. Sasaki: Nanosheets of oxides and hydroxides: ultimate 2D charge-bearing functional crystallites. Adv. Mater. 22, 5082 (2010).AMBIGUOUS (17 citations)
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).
12. M., Naguib, M., Kurtoglu, V., Presser, J., Lu, J., Niu, M., Heon, L., Hultman, Y., Gogotsi, M.W., Barsoum, Two-dimensional nanocrystals produced by exfoliation of Ti3 AlC 2, Adv. Mater, (2011), 23
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).
14. M.W., Barsoum, The MN + 1 AX N phases: a new class of solids: Thermodynamically stable nanolaminates, Prog. Solid State Chem, (2000), 28
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).
16. K.N., Kudin, G.E., Scuseria, B.I., Yakobson, C2 F, BN, and C nanoshell elasticity from ab initio computations, Phys. Rev. B, (2001), 64
17. Q. Zhao, M.B. Nardelli, and J. Bernholc: Ultimate strength of carbon nanotubes: a theoretical study. Phys. Rev. B 65, 144105 (2002).
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).
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).
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).
21. I.R., Shein, A.L., Ivanovskii, Graphene-like titanium carbides and nitrides Tin+1, Comput. Mater. Sci, C, n, Ti, n+1 Nn, (n = 1, 2, and 3) from de-intercalated MAX phases: first-principles probing of their structural, electronic properties and relative stability, (2012), 65
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).
23. Z. Wu and R.E. Cohen: More accurate generalized gradient approximation for solids. Phys. Rev. B 73, 235116 (2006).
24. M.B., Kanoun, M., Jaouen, Structure of the ternary carbide Ti3 SnC 2 from ab initio calculations, J. Phys. Condens. Matter., (2008), 20
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).
26. K.H. Michel and B. Verberck: Theory of the elastic constants of graphite and graphene. Phys. Status Solidi. B 245, 2177 (2008).
27. G.R. Gruzalski and D.M. Zehner: Defect states in substoichiometric tantalum carbide. Phys. Rev. B 34, 3841 (1986).
28. S.E., Lofland, J.D., Hettinger, K., Harrell, P., Finkel, S., Gupta, M.W., Barsoum, G., Hug, Elastic and electronic properties of select M2 AX phases, Appl. Phys. Lett, (2004), 84
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).