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Nano Research

, Volume 9, Issue 11, pp 3394–3406 | Cite as

Silicene nanoribbons on transition metal dichalcogenide substrates: Effects on electronic structure and ballistic transport

  • Bas van den Broek
  • Michel Houssa
  • Augustin Lu
  • Geoffrey Pourtois
  • Valery Afanas’ev
  • Andre Stesmans
Research Article
First Online:
Received:
Revised:
Accepted:

Abstract

The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work, a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-metal dichalcogenide (TMD) bilayer substrates MoX2 and WX2, where X = S, Se, Te is considered. The orbital resolved electronic structure and ballistic transport properties of these systems are simulated by employing van der Waals-corrected density functional theory and nonequilibrium Green’s functions. We find that the lattice mismatch with the underlying substrate determines the electronic structure, correlated with the silicene buckling distortion and ultimately with the contact resistance of the two-terminal system. The smallest lattice mismatch, obtained with the MoTe2 substrate, results in the silicene ribbon properties coming close to those of a freestanding one. With the TMD bilayer acting as a dielectric layer, the electronic structure is tunable from a direct to an indirect semiconducting layer, and subsequently to a metallic electronic dispersion layer, with a moderate applied perpendicular electric field.

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Keywords

silicene transition metal dichalcogenides van der Waals heterostructure electronic structure ballistic transport 
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References

  1. [1]
    Geim, A. K.; Grigorieva, I. V. Van der Waals heterostructures. Nature 2013, 499, 419–425.CrossRefGoogle Scholar
  2. [2]
    Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The electronic properties of graphene. Rev. Mod. Phys. 2009, 81, 109–162.CrossRefGoogle Scholar
  3. [3]
    Miró, P.; Audiffred, M.; Heine, T. An atlas of two-dimensional materials. Chem. Soc. Rev. 2014, 43, 6537–6554.CrossRefGoogle Scholar
  4. [4]
    Vogt, P.; De Padova, P.; Quaresima, C.; Avila, J.; Frantzeskakis, E.; Asensio, M. C.; Resta, A.; Ealet, B.; Le Lay, G. Silicene: Compelling experimental evidence for graphenelike two-dimensional silicon. Phys. Rev. Lett. 2012, 108, 155501.CrossRefGoogle Scholar
  5. [5]
    Chiappe, D.; Scalise, E.; Cinquanta, E.; Grazianetti, C.; van den Broek, B.; Fanciulli, M.; Houssa, M.; Molle, A. Twodimensional Si nanosheets with local hexagonal structure on a MoS2 surface. Adv. Mater. 2014, 26, 2096–2101.CrossRefGoogle Scholar
  6. [6]
    Dávila, M. E.; Xian, L.; Cahangirov, S.; Rubio, A.; Le Lay, G. Germanene: A novel two-dimensional germanium allotrope akin to graphene and silicone. New J. Phys. 2014, 16, 095002.CrossRefGoogle Scholar
  7. [7]
    Zhu, F.-F.; Chen, W.-J.; Xu, Y.; Gao, C.-L.; Guan, D.-D.; Liu, C. H.; Qian, D.; Zhang, S.-C.; Jia, J.-F. Epitaxial growth of two-dimensional stanene. Nat. Mater. 2015, 14, 1020–1025.CrossRefGoogle Scholar
  8. [8]
    Radisavljevic, B.; Radenovic, A.; Brivio, J.; Giacometti, V.; Kis, A. Single-layer MoS2 transistors. Nat. Nanotechnol. 2011, 6, 147–150.CrossRefGoogle Scholar
  9. [9]
    Bertolazzi, S.; Krasnozhon, D.; Kis, A. Nonvolatile memory cells based on MoS2/graphene Heterostructures. ACS Nano 2013, 7, 3246–3252.CrossRefGoogle Scholar
  10. [10]
    Lopez-Sanchez, O.; Alarcon Llado, E.; Koman, V.; Fontcuberta i Morral, A.; Radenovic, A.; Kis, A. Light generation and harvesting in a van der Waals heterostructure. ACS Nano 2014, 8, 3042–3048.CrossRefGoogle Scholar
  11. [11]
    Wu, S. F.; Buckley, S.; Schaibley, J. R.; Feng, L. F.; Yan, J. F.; Mandrus, D. G.; Hatami, F.; Yao, W.; Vuckovic, J.; Majumdar, A. et al. Monolayer semiconductor nanocavity lasers with ultralow thresholds. Nature 2015, 520, 69–72.CrossRefGoogle Scholar
  12. [12]
    Sarkar, D.; Xie, X. J.; Liu, W.; Cao, W.; Kang, J. H.; Gong, Y. J.; Kraemer, S.; Ajayan, P. M.; Banerjee, K. A subthermionic tunnel field-effect transistor with an atomically thin channel. Nature 2015, 526, 91–95.CrossRefGoogle Scholar
  13. [13]
    Coy Diaz, H.; Avila, J.; Chen, C. Y.; Addou, R.; Asensio, M. C.; Batzill, M. Direct observation of interlayer hybridization and dirac relativistic carriers in graphene/MoS2 van der Waals heterostructures. Nano Lett. 2015, 15, 1135–1140.CrossRefGoogle Scholar
  14. [14]
    Reich, E. S. Phosphorene excites materials scientists. Nature 2014, 506, 19.CrossRefGoogle Scholar
  15. [15]
    Tao, L.; Cinquanta, E.; Chiappe, D.; Grazianetti, C.; Fanciulli, M.; Dubey, M.; Molle, A.; Akinwande, D. Silicene field-effect transistors operating at room temperature. Nat. Nanotechnol. 2015, 10, 227–231.CrossRefGoogle Scholar
  16. [16]
    Molle, A.; Lamperti, A.; Rotta, D.; Fanciulli, M.; Cinquanta, E.; Grazianetti, C. Electron confinement at the Si/MoS2 heterosheet interface. Adv. Mater. Interfaces 2016, 3, 1500619.CrossRefGoogle Scholar
  17. [17]
    Takeda, K.; Shiraishi, K. Theoretical possibility of stage corrugation in Si and Ge analogs of graphite. Phys. Rev. B 1994, 50, 14916–14922.CrossRefGoogle Scholar
  18. [18]
    Houssa, M.; Pourtois, G.; Afanas'ev, V. V.; Stesmans, A. Electronic properties of two-dimensional hexagonal germanium. Appl. Phys. Lett. 2010, 96, 082111.CrossRefGoogle Scholar
  19. [19]
    Lu, A. K. A. private communicationsGoogle Scholar
  20. [20]
    Le Lay, G.; Aufray, B.; Léandri, C.; Oughaddou, H.; Biberian, J.-P.; De Padova, P.; Dávila, M. E.; Ealet, B.; Kara, A. Physics and chemistry of silicene nano-ribbons. Appl. Surf. Sci. 2009, 256, 524–529.CrossRefGoogle Scholar
  21. [21]
    De Padova, P.; Perfetti, P.; Olivieri, B.; Quaresima, C.; Ottoviani, C.; Le Lay, G. 1D graphene-like silicon systems: Silicene nano-ribbons. J. Phys.: Condens. Matter 2012, 24, 223001.Google Scholar
  22. [22]
    Schwierz, F. Graphene transistors. Nat. Nanotechnol. 2010, 5, 487–496.CrossRefGoogle Scholar
  23. [23]
    Schwierz, F.; Pezoldt, J.; Grazner, R. Two-dimensional materials and their prospects in transistor electronics. Nanoscale 2015, 7, 8261–8283.CrossRefGoogle Scholar
  24. [24]
    van den Broek, B.; Houssa, M.; Pourtois, G.; Afanas'ev, V. V.; Stesmans, A. Current–voltage characteristics of armchair Sn nanoribbons. Phys. Status Solidi RRL 2014, 8, 931–934.CrossRefGoogle Scholar
  25. [25]
    van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V. V.; Stesmans, A. Two-dimensional hexagonal tin: Ab initio geometry, stability, electronic structure and functionalization. 2D Mater. 2014, 1, 021004.CrossRefGoogle Scholar
  26. [26]
    Xu, Y.; Yan, B. H.; Zhang, H.-J.; Wang, J.; Xu, G.; Tang, P. Z.; Duan, W. H.; Zhang, S.-C. Large-gap quantum spin hall insulators in tin films. Phys. Rev. Lett. 2013, 111, 136804.CrossRefGoogle Scholar
  27. [27]
    Houssa, M.; van den Broek, B.; Iordanidou, K.; Lu, A. K. A.; Pourtois, G.; Locquet, J. P.; Afanas'ev, V. V.; Stesmans, A. Topological to trivial insulating phase transition in stanene. Nano Res. 2016, 9, 774–778.CrossRefGoogle Scholar
  28. [28]
    Kohn, W. Nobel lecture: Electronic structure of matter-Wave functions and density functionals. Rev. Mod. Phys. 1999, 71, 1253.CrossRefGoogle Scholar
  29. [29]
    Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. The SIESTA method for ab initio order-N materials simulation. J. Phys.: Condens. Matter 2002, 14, 2745.Google Scholar
  30. [30]
    Scalise, E.; Houssa, M.; Cinquanta, E.; Grazianetti, C.; van den Broek, B.; Pourtois, G.; Stesmans, A.; Fanciulli, M.; Molle, A. Engineering the electronic properties of silicene by tuning the composition of MoX2 and GaX (X = S, Se, Te) chalchogenide templates. 2D Mater. 2014, 1, 011010.CrossRefGoogle Scholar
  31. [31]
    Troullier, N.; Martins, J. L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 1991, 43, 1993–2006.CrossRefGoogle Scholar
  32. [32]
    Rivero, P.; García-Suárez, V. M.; Pereñiquez, D.; Utt, K.; Yang, Y. R.; Bellaiche, L.; Park, K.; Ferrer, J.; Barraza-Lopez, S. Systematic pseudopotentials from reference eigenvalue sets for DFT calculations. Comp. Mat. Sci. 2015, 98, 372–389.CrossRefGoogle Scholar
  33. [33]
    Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865–3868.CrossRefGoogle Scholar
  34. [34]
    Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comp. Chem. 2006, 27, 1787–1799.CrossRefGoogle Scholar
  35. [35]
    Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals density functional for general geometries. Phys. Rev. Lett. 2004, 92, 246401.CrossRefGoogle Scholar
  36. [36]
    Pang, Q.; Zhang, Y.; Zhang, J.-M.; Li, V.; Xu, K.-W. Electronic and magnetic properties of pristine and chemically functionalized germanene nanoribbons. Nanoscale 2011, 3, 4330–4338.CrossRefGoogle Scholar
  37. [37]
    Barone, V.; Hod, O.; Scuseria, G. E. Electronic structure and stability of semiconducting graphene nanoribbons. Nano Lett. 2006, 6, 2748–2754.CrossRefGoogle Scholar
  38. [38]
    Brandbyge, M.; Mozos, J.-L.; Ordejón, P.; Taylor, J.; Stokbro, K. Density-functional method for nonequilibrium electron transport. Phys. Rev. B 2002, 65, 165401.CrossRefGoogle Scholar
  39. [39]
    Büttiker, M.; Imry, Y.; Landauer, R.; Pinhas, S. Generalized many-channel conductance formula with application to small rings. Phys. Rev. B 1985, 31, 6207–6215.CrossRefGoogle Scholar
  40. [40]
    Nazarov, Y. V.; Blanter, Y. M. Quantum Transport: Introduction to Nanoscience; Cambridge University Press: Cambridge, 2009.CrossRefGoogle Scholar
  41. [41]
    Cahangirov, S.; Topsakal, M.; Atatürk, E.; Sahin, H.; Ciraci, S. Two- and one-dimensional honeycomb structures of silicon and germanium. Phys. Rev. Lett. 2009, 102, 236804.CrossRefGoogle Scholar
  42. [42]
    Topsakal, M.; Bagci, V. M. K.; Ciraci, S. Current-voltage (I-V) characteristics of armchair graphene nanoribbons under uniaxial strain. Phys. Rev. B 2010, 81, 205437.CrossRefGoogle Scholar
  43. [43]
    Kaneko, S.; Tsuchiya, H.; Kamakura, Y.; Mori, N.; Ogawa, M. Theoretical performance estimation of silicene, germanene, and graphene nanoribbon field-effect transistors under ballistic transport. Appl. Phys. Express 2014, 7, 035102.CrossRefGoogle Scholar
  44. [44]
    van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas' ev, V. V.; Stesmans, A. Functional silicene and stanene nanoribbons compared to graphene: Electronic structure and transport. 2D Mater. 2016, 3, 015001.CrossRefGoogle Scholar
  45. [45]
    Duerloo, K. A. N.; Li, Y.; Reed, E. J. Structural phase transitions in two-dimensional Mo- and W-dichalcogenide monolayers. Nat. Commun. 2014, 5, 4214.CrossRefGoogle Scholar
  46. [46]
    Gao, N.; Li, J. C.; Jiang, Q. Tunable band gaps in silicene–MoS2 heterobilayers. Phys. Chem. Chem. Phys. 2014, 16, 11673–11678.CrossRefGoogle Scholar
  47. [47]
    Yu, M.; Trinkle, D. R. Accurate and efficient algorithm for Bader charge integration. J. Chem. Phys. 2011, 134, 064111.CrossRefGoogle Scholar
  48. [48]
    Bader analysis needs a larger kinetic energy cutoff (350 Rydberg) in order to find the zero-flux surfaces and give the atomic charge populations.Google Scholar
  49. [49]
    Weinberg, Z. A. Tunneling of electrons from Si into thermally grown SiO2. Solid-State Electron. 1977, 20, 11–18.CrossRefGoogle Scholar
  50. [50]
    Drummond, N. D.; Zólyomi, V.; Fal'ko, V. I. Electrically tunable band gap in silicone. Phys. Rev. B 2012, 85, 075423.CrossRefGoogle Scholar
  51. [51]
    Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V. V.; Stesmans, A. An electric field tunable energy band gap at silicene/(0001) ZnS interfaces. Phys. Chem. Chem. Phys. 2013, 15, 3702–3705.CrossRefGoogle Scholar
  52. [52]
    Natori, K. Ballistic metal-oxide-semiconductor field effect transistor. J. Appl. Phys. 1994, 76, 4879.CrossRefGoogle Scholar

Copyright information

© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Bas van den Broek
    • 1
  • Michel Houssa
    • 1
  • Augustin Lu
    • 1
    • 2
  • Geoffrey Pourtois
    • 2
    • 3
  • Valery Afanas’ev
    • 1
  • Andre Stesmans
    • 1
  1. 1.Semiconductor Physics Laboratory, Department of Physics and AstronomyUniversity of LeuvenLeuvenBelgium
  2. 2.imecLeuvenBelgium
  3. 3.Department of Chemistry, Plasmant Research GroupUniversity of AntwerpWilrijk-AntwerpBelgium

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