journal article·2018-01-01Open access

Ubiquitous formation of bulk Dirac cones and topological surface states from a single orbital manifold in transition-metal dichalcogenides

M. S. Bahramy, O. J. Clark, B.-J. Yang, J. Feng, L. Bawden, J. M. Riley, I. Marković, F. Mazzola, V. Sunko, D. Biswas, S. P. Cooil, M. Jorge, J. W. Wells, M. Leandersson, T. Balasubramanian, J. Fujii, I. Vobornik, J. E. Rault, T. K. Kim, M. Hoesch, K. Okawa, M. Asakawa, T. Sasagawa, T. Eknapakul, W. Meevasana, P. D. C. King

Nature Materials· Volume 17· Issue 1

Abstract

Transition-metal dichalcogenides (TMDs) are renowned for their rich and varied bulk properties, while their single-layer variants have become one of the most prominent examples of two-dimensional materials beyond graphene. Their disparate ground states largely depend on transition metal d-electron-derived electronic states, on which the vast majority of attention has been concentrated to date. Here, we focus on the chalcogen-derived states. From density-functional theory calculations together with spin- and angle-resolved photoemission, we find that these generically host a co-existence of type-I and type-II three-dimensional bulk Dirac fermions as well as ladders of topological surface states and surface resonances. We demonstrate how these naturally arise within a single p-orbital manifold as a general consequence of a trigonal crystal field, and as such can be expected across a large number of compounds. Already, we demonstrate their existence in six separate TMDs, opening routes to tune, and ultimately exploit, their topological physics.
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Research context

OpenAlex topics: 2D Materials and Applications · Topological Materials and Phenomena · Graphene research and applications

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References (57)

Show source-provided references
1. Hasan, M. Z. & Kane, C. L. Colloquium: Topological insulators. Rev. Mod. Phys. 82, 3045–3067 (2010).10.1103/RevModPhys.82.3045 ↗
2. Young, S. M. et al. Dirac semimetal in three dimensions. Phys. Rev. Lett. 108, 140405 (2012).10.1103/PhysRevLett.108.140405 ↗
3. Liu, Z. K. et al. Discovery of a three-dimensional topological Dirac semimetal Na3Bi. Science 343, 864–867 (2014).10.1126/science.1245085 ↗
4. Wang, Z. et al. Dirac semimetal and topological phase transitions in A3Bi (A = Na, K, Rb). Phys. Rev. B. 85, 195320 (2012).10.1103/PhysRevB.85.195320 ↗
5. Wang, Z. et al. Three-dimensional Dirac semimetal and quantum transport in Cd3As2 . Phys. Rev. B 88, 125427 (2013).10.1103/PhysRevB.88.125427 ↗
6. Borisenko, S. et al. Experimental realization of a three-dimensional Dirac semimetal. Phys. Rev. Lett. 113, 027603 (2014).10.1103/PhysRevLett.113.027603 ↗
7. Yang, B.-J. & Nagaosa, N. et al. Classification of stable three-dimensional Dirac semimetals with nontrivial topology. Nat. Commun. 5, 4898 (2014).10.1038/ncomms5898 ↗
8. Yang, B.-J., Morimoto, T. & Furusaki, A. Topological charges of three-dimensional Dirac semimetals with rotation symmetry. Phys. Rev. B 92, 165120 (2015).10.1103/PhysRevB.92.165120 ↗
9. Xu, S.-Y. et al. Discovery of a Weyl fermion semimetal and topological Fermi arcs. Science 349, 613–617 (2015).10.1126/science.aaa9297 ↗
10. Yang, L. X. et al. Weyl semimetal phase in the non-centrosymmetric compound TaAs. Nat. Phys. 11, 728–732 (2015).10.1038/nphys3425 ↗
11. Lv, B. Q. et al. Observation of Weyl nodes in TaAs. Nat. Phys. 11, 724–727 (2015).10.1038/nphys3426 ↗
12. Wan, X. et al. Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates. Phys. Rev. B 83, 205101 (2011).10.1103/PhysRevB.83.205101 ↗
13. Weng, H. et al. Weyl semimetal phase in noncentrosymmetric transition-metal monophosphides. Phys. Rev. X 5, 011029 (2015).
14. Lv, B. Q. et al. Experimental discovery of Weyl semimetal TaAs. Phys. Rev. X 5, 031013 (2015).
15. Borisenko, S. et al. Time-reversal symmetry breaking type-II Weyl state in YbMnBi2. Preprint at http://arxiv.org/abs/1507.04847 (2016).
16. Huang, L. et al. Spectroscopic evidence for a type II Weyl semimetallic state in MoTe2 . Nat. Mater. 15, 1155–1160 (2016).10.1038/nmat4685 ↗
17. Deng, K. et al. Experimental observation of topological Fermi arcs in type-II Weyl semimetal MoTe2 . Nat. Phys. 12, 1105–1110 (2016).10.1038/nphys3871 ↗
18. Tamai, A. et al. Fermi arcs and their topological character in the candidate type-II Weyl semimetal MoTe2 . Phys. Rev X 6, 031021 (2016).
19. O’Brien, T .E., Diez, M. & Beenakker, C. W. J. Magnetic breakdown and Klein tunneling in a type-II Weyl semimetal. Phys. Rev. Lett. 116, 236401 (2016).10.1103/PhysRevLett.116.236401 ↗
20. Soluyanov, A. A. et al. Type-II Weyl semimetals. Nature 527, 495–498 (2015).10.1038/nature15768 ↗
21. Xu, Y. et al. Structured Weyl points in spin-orbit coupled fermionic superfluids. Phys. Rev. Lett. 115, 265304 (2015).10.1103/PhysRevLett.115.265304 ↗
22. McCormick, T .M., Kimchi, I. & Trivedi, N. Minimal models for topological Weyl semimetals. Phys. Rev. B 95, 075133 (2017).10.1103/PhysRevB.95.075133 ↗
23. Xiong, J. et al. Evidence for the chiral anomaly in the Dirac semimetal Na3Bi. Science 350, 413–416 (2015).10.1126/science.aac6089 ↗
24. Gooth, J. et al. Experimental signatures of the mixed axial–gravitational anomaly in the Weyl semimetal NbP. Nature 547, 324–327 (2017).10.1038/nature23005 ↗
25. Ferreiros, Y., Zyuzin, A. A. & Bardarson, J. H. Anomalous Nernst and thermal Hall effects in tilted Weyl semimetals. Phys. Rev. B 96, 115202 (2017).10.1103/PhysRevB.96.115202 ↗
26. Saha, S. & Tewari, S. Anomalous Nernst effect in type-II Weyl semimetals. Preprint at http://arxiv.org/abs/1707.04117 (2017).10.1140/epjb/e2017-80437-4 ↗
27. McCormick, T. M., McKay, R. C. & Trivedi, N. The semiclassical theory of anomalous transport in type-II topological Weyl semimetals. Preprint at http://arxiv.org/abs/1707.06222 (2017).10.1103/PhysRevB.96.235116 ↗
28. Zhang, H. et al. Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface. Nat. Phys. 5, 438–442 (2009).10.1038/nphys1270 ↗
29. Belopolski, I. et al. Criteria for directly detecting topological Fermi arcs in Weyl semimetals. Phys. Rev. Lett. 116, 066802 (2016).10.1103/PhysRevLett.116.066802 ↗
30. Xu, X., Yao, W., Xiao, D. & Heinz, T. F. Spin and pseudospins in layered transition metal dichalcogenides. Nat. Phys. 10, 343–350 (2014).10.1038/nphys2942 ↗
31. Wang, Q. H., Kalantar-Zadeh, K., Kis, A., Coleman, J. N. & Strano, M. S. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat. Nano. 7, 669–712 (2012).
32. Chhowalla, M. et al. The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nat. Chem. 5, 263–275 (2013).10.1038/nchem.1589 ↗
33. Raub, C. J. et al. The occurrence of superconductivity in sulfides, selenides, tellurides of Pt-group metals. J. Phys. Chem. Solids 26, 2051–2057 (1965).10.1016/0022-3697(65)90244-1 ↗
34. Noh, H.-J. et al. Experimental realization of type-II Dirac fermions in a PdTe2 superconductor. Phys. Rev. Lett. 119, 016401 (2017).10.1103/PhysRevLett.119.016401 ↗
35. Fei, F. et al. Nontrivial Berry phase and type II Dirac transport in layered material PdTe2 . Phys. Rev. B 96, 041201(R) (2017).10.1103/PhysRevB.96.041201 ↗
36. Yan, L. et al. Identification of topological surface state in PdTe2 superconductor by angle-resolved photoemission spectroscopy. Chin. Phys. Lett. 32, 067303 (2015).10.1088/0256-307X/32/6/067303 ↗
37. Xu, S.-Y. et al. Observation of Fermi arc surface states in a topological metal. Science 347, 294–298 (2015).10.1126/science.1256742 ↗
38. Yi, H. et al. Evidence of topological surface state in three-dimensional Dirac semimetal Cd3As2 . Sci. Rep. 4, 6106 (2014).10.1038/srep06106 ↗
39. Chang, T.-R. et al. Type-II topological Dirac semimetals: theory and materials prediction (VAl3 family). Preprint at http://arxiv.org/abs/1606.07555 (2016).
40. Zhang, P. et al. A precise method for visualizing dispersive features in image plots. Rev. Sci. Instrum. 82, 043712 (2011).10.1063/1.3585113 ↗
41. Guo, G. Y. & Liang, W. Y. The electronic structures of platinum dichalcogenides: PtS2, PtSe2 and PtTe2 . J. Phys. C: Solid State Phys. 19, 995–1008 (1986).10.1088/0022-3719/19/7/011 ↗
42. Yan, M. et al. Lorentz-violating type-II Dirac fermions in transition metal dichalcogenide PtTe2 . Nat. Commun. 8, 257 (2017).10.1038/s41467-017-00280-6 ↗
43. Huang, H., Zhou, S. & Duan, W. Type-II Dirac fermions in the PtSe2 class of transition metal dichalcogenides. Phys. Rev. B. 94, 121117(R) (2016).10.1103/PhysRevB.94.121117 ↗
44. Cao, H. et al. Origin of the phase transition in IrTe2: structural modulation and local bonding instability. Phys. Rev. B. 88, 115122 (2013).10.1103/PhysRevB.88.115122 ↗
45. Fang, A. F. et al. Structural phase transition in IrTe2: a combined study of optical spectroscopy and band structure calculations. Sci. Rep. 3, 1153 (2013).10.1038/srep01153 ↗
46. Riley, J. M. et al. Direct observation of spin-polarized bulk bands in an inversion-symmetric semiconductor. Nat. Phys. 10, 835–839 (2014).10.1038/nphys3105 ↗
47. Riley, J. M. et al. Negative electronic compressibility and tunable spin splitting in WSe2 . Nat. Nano. 10, 1043–1047 (2015).10.1038/nnano.2015.217 ↗
48. Wilson, J. A., Di Salvo, F. J. & Mahajan, S. Charge-density waves in metallic layered transition-metal dichalcogenides. Phys. Rev. Lett. 32, 882–885 (1974).10.1103/PhysRevLett.32.882 ↗
49. Borisenko, S. V. et al. Pseudogap and charge density waves in two dimensions. Phys. Rev. Lett. 100, 196402 (2008).10.1103/PhysRevLett.100.196402 ↗
50. Yokoya, T. et al. Fermi surface sheet-dependent superconductivity in 2H-NbSe2 . Science 294, 2518–2520 (2001).10.1126/science.1065068 ↗
51. Bawden, L. et al. Spin-valley locking in the normal state of a transition-metal dichalcogenide superconductor. Nat. Commun. 7, 11711 (2016).10.1038/ncomms11711 ↗
52. Balaha, P. et al. WIEN2K package, Version 13.1 (2013).
53. Souza, I. et al. Maximally localized Wannier functions for entangled energy bands. Phys. Rev. B. 65, 035109 (2001).10.1103/PhysRevB.65.035109 ↗
54. Mostofi, A. A. et al. Wannier90: a tool for obtaining maximally localized Wannier functions. Comput. Phys. Commun. 178, 685–699 (2008).10.1016/j.cpc.2007.11.016 ↗
55. Kunes, J. et al. WIEN2WANNIER: from linearized augmented plane waves to maximally localized Wannier functions. Comput. Phys. Commun. 181, 1888–1895 (2010).10.1016/j.cpc.2010.08.005 ↗
56. Salter, J. C. & Koster, G. F. Simplified LCAO method for the periodic potential problem. Phys. Rev. 94, 1498–1524 (1954).10.1103/PhysRev.94.1498 ↗
57. Bigi, C. et al. Very efficient spin polarization analysis (VESPA): new exchange scattering-based setup for spin-resolved ARPES at APE-NFFA beamline at Elettra. J. Synchrotron Radiat. 24, 750–756 (2017).10.1107/S1600577517006907 ↗