Dirac points with giant spin-orbit splitting in the electronic structure of two-dimensional transition-metal carbides

Physical Review B - Condensed Matter and Materials Physics

Volumn 92, Issue 15, 2015, Pages

  Fashandi, H ^a   Ivady V ^a,b   Eklund, P ^a   Spetz, A Lloyd ^a   Katsnelson, M I ^c,d   Abrikosov, I A ^a,e  

^a LINKÖPING UNIVERSITY   (Sweden)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^c RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^d URAL FEDERAL UNIVERSITY   (Russian Federation)

^e NATIONAL UNIVERSITY OF SCIENCE AND TECHNOLOGY MISIS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84946945296     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.92.155142     Document Type: Article

References (50)

1. K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, Electric field effect in atomically thin carbon films, Science 306, 666 (2004). 10.1126/science.1102896
2. K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, M. I. Katsnelson, I. V. Grigorieva, S. V. Dubonos, and A. A. Firsov, Two-dimensional gas of massless Dirac fermions in graphene, Nature (London) 438, 197 (2005). 10.1038/nature04233
3. Y. Zhang, Y.-W. Tan, H. L. Stormer, and P. Kim, Experimental observation of the quantum Hall effect and Berry's phase in graphene, Nature (London) 438, 201 (2005). 10.1038/nature04235
4. M. I. Katsnelson, Graphene: Carbon in Two Dimensions (Cambridge University Press, Cambridge, 2012).
5. C. L. Kane and E. J. Mele, Quantum Spin Hall Effect in Graphene, Phys. Rev. Lett. 95, 226801 (2005). 10.1103/PhysRevLett.95.226801
6. X.-L. Qi and S.-C. Zhang, Topological insulators and superconductors, Rev. Mod. Phys. 83, 1057 (2011). 10.1103/RevModPhys.83.1057
7. J. Zhao, Q. Deng, A. Bachmatiuk, G. Sandeep, A. Popov, J. Eckert, and M. H. Rümmeli, Free-standing single-atom-thick iron membranes suspended in graphene pores, Science 343, 1228 (2014). 10.1126/science.1245273
8. L. Tarruell, D. Greif, T. Uehlinger, G. Jotzu, and T. Esslinger, Creating, moving and merging Dirac points with a Fermi gas in a tunable honeycomb lattice, Nature (London) 483, 302 (2012). 10.1038/nature10871
9. M. Polini, F. Guinea, M. Lewenstein, H. C. Manoharan, and V. Pellegrini, Artificial honeycomb lattices for electrons, atoms and photons, Nat. Nanotechnol. 8, 625 (2013). 10.1038/nnano.2013.161
10. T. O. Wehling, A. M. Black-Schaffer, and A. V. Balatsky, Dirac materials, Adv. Phys. 63, 1 (2014). 10.1080/00018732.2014.927109
11. M. I. Katsnelson and G. E. Volovik, Topological matter: Graphene and superfluid (Equation presented), J. Low Temp. Phys. 175, 655 (2014). 10.1007/s10909-014-1167-8
12. J. Wang, S. Deng, and Z. Liu, The rare two-dimensional materials with Dirac cones, Natl. Sci. Rev. 2, 22 (2015). 10.1093/nsr/nwu080
13. B. Partoens and F. M. Peeters, From graphene to graphite: Electronic structure around the K point, Phys. Rev. B 74, 075404 (2006). 10.1103/PhysRevB.74.075404
14. H. Liu, Y. Liu, and D. Zhu, Chemical doping of graphene, J. Mater. Chem. 21, 3335 (2011). 10.1039/C0JM02922J
15. C. Weeks, J. Hu, J. Alicea, M. Franz, and R. Wu, Engineering a Robust Quantum Spin Hall State in Graphene via Adatom Deposition, Phys. Rev. X 1, 021001 (2011). 10.1103/PhysRevX.1.021001
16. J. N. Coleman. Two-dimensional nanosheets produced by liquid exfoliation of layered materials, Science 331, 568 (2011). 10.1126/science.1194975
17. P. Eklund, M. Beckers, U. Jansson, H. Högberg, and L. Hultman, The (Equation presented) phases: Materials science and thin-film processing, Thin Solid Films 518, 1851 (2010). 10.1016/j.tsf.2009.07.184
18. 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 (Equation presented), Adv. Mater. 23, 4248 (2011). 10.1002/adma.201102306
19. M. Naguib, V. N. Mochalin, M. W. Barsoum, and Y. Gogotsi, 25th anniversary article: MXenes: A new family of two-dimensional materials, Adv. Mater. 26, 992 (2014). 10.1002/adma.201304138
20. 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). 10.1021/nn204153h
21. O. Mashtalir, M. Naguib, V. N. Mochalin, Y. Dall'Agnese, M. Heon, M. W. Barsoum, and Y. Gogotsi, Intercalation and delamination of layered carbides and carbonitrides, Nat. Commun. 4, 1716 (2013). 10.1038/ncomms2664
22. J. Halim, M. R. Lukatskaya, K. M. Cook, J. Lu, C. R. Smith, L.-Å. Näslund, S. J. May, L. Hultman, Y. Gogotsi, P. Eklund, and M. W. Barsoum, Transparent conductive two-dimensional titanium carbide epitaxial thin films, Chem. Mater. 26, 2374 (2014). 10.1021/cm500641a
23. A. N. Enyashin and A. L. Ivanovskii, Structural and electronic properties and stability of MXenes (Equation presented) and (Equation presented) functionalized by methoxy Groups, J. Phys. Chem. C 117, 13637 (2013). 10.1021/jp401820b
24. J. Chen, K. Chen, D. Tong, Y. Huang, J. Zhang, J. Xue, Q. Huang, and T. Chen, (Equation presented) and temperature dual responsive "Smart" MXene phases, Chem. Commun. (Camb). 51, 314 (2015). 10.1039/C4CC07220K
25. M. Khazaei, M. Arai, T. Sasaki, C.-Y. Chung, N. S. Venkataramanan, M. Estili, Y. Sakka, and Y. Kawazoe, Novel electronic and magnetic properties of two-dimensional transition metal carbides and nitrides, Adv. Funct. Mater. 23, 2185 (2013). 10.1002/adfm.201202502
26. Y. Xie and P. R. C. Kent, Hybrid density functional study of structural and electronic properties of functionalized (Equation presented) (X = C, N) monolayers, Phys. Rev. B 87, 235441 (2013). 10.1103/PhysRevB.87.235441
27. A. N. Enyashin and A. L. Ivanovskii, Atomic structure, comparative stability and electronic properties of hydroxylated (Equation presented) and (Equation presented) nanotubes, Comput. Theor. Chem. 989, 27 (2012). 10.1016/j.comptc.2012.02.034
28. I. R. Shein and A. L. Ivanovskii, Graphene-like titanium carbides and nitrides (Equation presented), (Equation presented) (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). 10.1016/j.commatsci.2012.07.011
29. M. Khazaei, M. Arai, T. Sasaki, M. Estili, and Y. Sakka, Two-dimensional molybdenum carbides: Potential thermoelectric materials of the MXene family, Phys. Chem. Chem. Phys. 16, 7841 (2014). 10.1039/c4cp00467a
30. M. Ghidiu, M. R. Lukatskaya, M.-Q. Zhao, Y. Gogotsi, and M. W. Barsoum, Conductive two-dimensional titanium carbide "clay" with high volumetric capacitance, Nature (London) 516, 78 (2014). 10.1038/nature13970
31. Q. Hu, D. Sun, Q. Wu, H. Wang, L. Wang, B. Liu, A. Zhou, and J. He, MXene: A new family of promising hydrogen storage medium, J. Phys. Chem. A 117, 14253 (2013). 10.1021/jp409585v
32. Z. Ling, C. E. Ren, M.-Q. Zhao, J. Yang, J. M. Giammarco, J. Qiu, M. W. Barsoum, and Y. Gogotsi, Flexible and conductive MXene films and nanocomposites with high capacitance, Proc. Natl. Acad. Sci. USA 111, 16676 (2014). 10.1073/pnas.1414215111
33. M. R. Lukatskaya, O. Mashtalir, C. E. Ren, Y. Dall'Agnese, P. Rozier, P. L. Taberna, M. Naguib, P. Simon, M. W. Barsoum, and Y. Gogotsi, Cation intercalation and high volumetric capacitance of two-dimensional titanium carbide, Science 341, 1502 (2013). 10.1126/science.1241488
34. Q. Tang, Z. Zhou, and P. Shen, Are MXenes promising anode materials for Li ion batteries? Computational studies on electronic properties and Li storage capability of (Equation presented) and (Equation presented) (X = F, OH) monolayer, J. Am. Chem. Soc. 134, 16909 (2012). 10.1021/ja308463r
35. F. Wang, C. Yang, C. Duan, D. Xiao, Y. Tang, and J. Zhu, An organ-like titanium carbide material (MXene) with multilayer structure encapsulating hemoglobin for a mediator-free biosensor, J. Electrochem. Soc. 162, B16 (2014). 10.1149/2.0371501jes
36. X. Xie, S. Chen, W. Ding, Y. Nie, and Z. Wei, An extraordinarily stable catalyst: Pt NPs supported on two-dimensional (Equation presented) (X = OH, F) nanosheets for oxygen reduction reaction, Chem. Commun. (Camb). 49, 10112 (2013). 10.1039/c3cc44428g
37. Y. Lee, S. B. Cho, and Y.-C. Chung, Tunable indirect to direct band gap transition of monolayer (Equation presented) by the strain effect, ACS Appl. Mater. Interfaces 6, 14724 (2014). 10.1021/am504233d
38. A. L. Ivanovskii and A. N. Enyashin, Graphene-like transition-metal nanocarbides and nanonitrides, Russ. Chem. Rev. 82, 735 (2013). 10.1070/RC2013v082n08ABEH004398
39. P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
40. G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
41. G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
42. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
43. D. Hobbs, G. Kresse, and J. Hafner, Fully unconstrained noncollinear magnetism within the projector augmented-wave method, Phys. Rev. B 62, 11556 (2000). 10.1103/PhysRevB.62.11556
44. S. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
45. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
46. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207 (2003)], J. Chem. Phys. 124, 219906 (2006). 10.1063/1.2204597
47. A. Togo and I. Tanaka, First principles phonon calculations in materials science, Scr. Mater. 108, 1 (2015). 10.1016/j.scriptamat.2015.07.021
48. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.92.155142 for phonon frequency dispersion of AB terminated MXene, DOS of some Dirac MXenes, and formation energies of different configurations.
49. K. Asano and C. Hotta, Designing Dirac points in two-dimensional lattices, Phys. Rev. B 83, 245125 (2011). 10.1103/PhysRevB.83.245125
50. E. Kogan, V. U. Nazarov, V. M. Silkin, and M. Kaveh, Energy bands in graphene: Comparison between the tight-binding model and ab initio calculations, Phys. Rev. B 89, 165430 (2014). 10.1103/PhysRevB.89.165430