Superlattices of fluorinated interlayer-bonded domains in twisted bilayer graphene

Journal of Physical Chemistry C

Volumn 117, Issue 14, 2013, Pages 7315-7325

  Muniz, Andre R ^a   Maroudas, Dimitrios ^b  

^a FEDERAL UNIVERSITY OF RIO GRANDE DO SUL   (Brazil)

^b University of Massachusetts   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOSTRUCTURES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HYDROGEN CHEMISORPTION; SIGNIFICANT DIFFERENCES; STABLE STRUCTURES; STRUCTURAL AND ELECTRONIC PROPERTIES; STRUCTURAL PARAMETER; TEMPERATURE RANGE;

CALCULATIONS; CHEMICAL BONDS; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FLUORINE; HYDROGENATION; NANOSTRUCTURES; SUPERLATTICES; SURFACE PROPERTIES;

GRAPHENE;

EID: 84876258187     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp310184c     Document Type: Article

References (63)

1. Geim, A. K. Graphene: Status and Prospects. Science 2009, 324, 1530-1534.
2. Ryu, S.; Han, M. Y.; Maultzsch, J.; Heinz, T. F.; Kim, P.; Steigerwald, M. L.; Brus, L. E. Reversible Basal Plane Hydrogenation of Graphene. Nano Lett. 2008, 8 (12), 4597-4602.
3. Elias, D. C.; Nair, R. R.; Mohiuddin, T. M. G.; Morozov, S. V.; Blake, P.; Halsall, M. P.; Ferrari, A. C.; Boukhvalov, D. W.; Katsnelson, M. I.; Geim, A. K.; et al. Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane. Science 2009, 323, 610-613.
4. Balog, R.; Jorgensen, B.; Wells, J.; Laegsgaard, E.; Hofmann, P.; Besenbacher, F.; Hornekaer, L. Atomic Hydrogen Adsorbate Structures on Graphene. J. Am. Chem. Soc. 2009, 131, 8744-8745.
5. Balog, R.; Jørgensen, B.; Nilsson, L.; Andersen, M.; Rienks, E.; Bianchi, M.; Fanetti, M.; Lægsgaard, E.; Baraldi, A.; Lizzit, S.; et al. Bandgap Opening in Graphene Induced by Patterned Hydrogen Adsorption. Nat. Mater. 2010, 9, 315-319.
6. Sun, Z.; Pint, C. L.; Marcano, D. C.; Zhang, C.; Yao, J.; Ruan, G.; Yan, Z.; Zhu, Y.; Hauge, R. H.; Tour, J. M. Towards Hybrid Superlattices in Graphene. Nat. Comm. 2011, 2, 559.
7. Nair, R. R.; Ren, W.; Jalil, R.; Riaz, I.; Kravets, V. G.; Britnell, L.; Blake, P.; Schedin, F.; Mayorov, A. S.; Yuan, S.; et al. Fluorographene: A Two-Dimensional Counterpart of Teflon. Small 2010, 6, 2877-2884.
8. Robinson, J. T.; Burgess, J. S.; Junkermeier, C. E.; Badescu, S. C.; Reinecke, T. L.; Perkins, F. K.; Zalalutdniov, M. K.; Baldwin, J. W.; Culbertson, J. C.; Sheehan, P. E.; et al. Properties of Fluorinated Graphene Films. Nano Lett. 2010, 10, 3001-3005.
9. Cheng, S.-H.; Zou, K.; Okino, F.; Gutierrez, H. R.; Gupta, A.; Shen, N.; Eklund, P. C.; Sofo, J. O.; Zhu, J. Reversible Fluorination of Graphene: Evidence of a Two-Dimensional Wide Bandgap Semiconductor. Phys. Rev. B 2010, 81, 205435.
10. Withers, F.; Dubois, M.; Savchenko, A. K. Electron Properties of Fluorinated Single-Layer Graphene Transistors. Phys. Rev. B 2010, 82, 073403.
11. Zboril, R.; Karlicky, F.; Bourlinos, A. B.; Steriotis, T. A.; Stubos, A. K.; Georgakilas, V.; Safarova, K.; Jancik, D.; Trapalis, C.; Otyepka, M. Graphene Fluoride: A Stable Stoichiometric Graphene Derivative and its Chemical Conversion to Graphene. Small 2010, 6 (24), 2885-2891.
12. Withers, F.; Bointon, T. H.; Dubois, M.; Russo, S.; Craciun, M. F. Nanopatterning of Fluorinated Graphene by Electron Beam Irradiation. Nano Lett. 2011, 11 (9), 3912-3916.
13. Jeon, K.-J.; Lee, Z.; Pollak, E.; Moreschini, L.; Bostwick, A.; Park, C.-M.; Mendelsberg, R.; Radmilovic, V.; Kostecki, R.; Richardson, T. J.; et al. Fluorographene: A Wide Bandgap Semiconductor with Ultraviolet Luminescence. ACS Nano 2011, 5 (2), 1042-1046.
14. Lee, W. H.; Suk, J. W.; Chou, H.; Lee, J.; Hao, Y. F.; Wu, Y. P.; Piner, R.; Akinwande, D.; Kim, K. S.; Ruoff, R. S. Selective-Area Fluorination of Graphene with Fluoropolymer and Laser Irradiation. Nano Lett. 2012, 12, 2374-2378.
15. Sofo, J. O.; Chaudhari, A. S.; Barber, G. D. raphane: A Twodimensional Hydrocarbon. Phys. Rev. B 2007, 75, 153401.
16. Zhou, J.; Wu, M. M.; Zhou, X.; Sun, Q. Tuning Electronic and Magnetic Properties of Graphene by Surface Modification. Appl. Phys. Lett. 2009, 95, 103108.
17. Leenaerts, O.; Peelaers, H.; Hernàndez-Nieves, A. D.; Partoens, B.; Peeters, F. M. First-Principles Investigation of Graphene Fluoride and Graphane. Phys. Rev. B 2010, 82, 195436.
18. Samarakoon, D. K.; Chen, Z. F.; Nicolas, C.; Wang, X. Q. Structural and Electronic Properties of Fluorographene. Small 2011, 7, 965-969.
19. Sahin, H.; Topsakal, M.; Ciraci, S. Structures of Fluorinated Graphene and Their Signatures. Phys. Rev. B 2011, 83, 115432.
20. Liu, H. Y.; Hou, Z. F.; Hu, C. H.; Yang, Y.; Zhu, Z. Z. Electronic and Magnetic Properties of Fluorinated Graphene with Different Coverage of Fluorine. J. Phys. Chem. C 2012, 116 (34), 18193-18201.
21. Martinazzo, R.; Casolo, S.; Tantardini, G. F. Symmetry-Induced Band-Gap Opening in Graphene Superlattices. Phys. Rev. B 2010, 81, 245420.
22. García-Lastra, J. M. Strong Dependence of the Band Gap Opening at the Dirac Point of Graphene upon Hydrogen Adsorption Periodicity. Phys. Rev. B 2010, 82, 235418.
23. Pedersen, T. G.; Flindt, C.; Pedersen, J.; Mortensen, N. A.; Jauho, A.-P.; Pedersen, K. Graphene Antidot Lattices: Designed Defects and Spin Qubits. Phys. Rev. Lett. 2008, 100, 136804.
24. Petersen, R.; Pedersen, T. G.; Jauho, A.-P. Clar Sextet Analysis of Triangular, Rectangular, and Honeycomb Graphene Antidot Lattices. ACS Nano 2011, 5, 523-529.
25. Ouyang, F. P.; Peng, S. L.; Liu, Z. R.; Liu, Z. F. Bandgap Opening in Graphene Antidot Lattices: The Missing Half. ACS Nano 2011, 5, 4023-4030.
26. Casolo, S.; Martinazzo, R.; Tantardini, G. F. Band Engineering in Graphene with Superlattices of Substitutional Defects. J. Phys. Chem. C 2011, 115, 3250-3256.
27. Muniz, A. R.; Maroudas, D. Formation of Fullerene Superlattices by Interlayer Bonding in Twisted Bilayer Graphene. J. Appl. Phys. 2012, 111, 043513.
28. Muniz, A. R.; Maroudas, D. Opening and Tuning of Band Gap by the Formation of Diamond Superlattices in Twisted Bilayer Graphene. Phys. Rev. B 2012, 86, 075404.
29. Hass, J.; Varchon, F.; Millan-Otoya, J. E.; Sprinkle, M.; Sharma, N.; de Heer, W. A.; Berger, C.; First, P. N.; Magaud, L.; Conrad, E. H. Why Multilayer Graphene on 4H-SiC (0001) Behaves Like a Single Sheet of Graphene. Phys. Rev. Lett. 2008, 100, 125504.
30. Varshney, D.; Rao, C. V.; Guinel, M. J. F.; Ishikawa, Y.; Weiner, B. R.; Morell, G. Free Standing Graphene-Diamond Hybrid Films and Their Electron Emission Properties. J. Appl. Phys. 2011, 110, 044324.
31. Wang, Y.; Jaiswal, M.; Lin, M.; Saha, S.; Özyilmaz, B.; Loh, K. P. Electronic Properties of Nanodiamond Decorated Graphene. ACS Nano 2012, 6 (2), 1018-1025.
32. Yu, J.; Liu, G.; Sumant, A. V.; Goyal, V.; Balandin, A. A. Graphene-on-Diamond Devices with Increased Current-Carrying Capacity: Carbon sp2-on-sp3 Technology. Nano Lett. 2012, 12, 1603-1608.
33. Ma, Y.; Dai, Y.; Guo, M.; Huang, B. Graphene-Diamond Interface: Gap Opening and Electronic Spin Injection. Phys. Rev. B 2012, 85, 235448.
34. Robinson, J. T.; Zalalutdinov, M. K.; Junkermeier, C. E.; Culbertson, J. C.; Reinecke, T. L.; Stine, R.; Sheehan, P. E.; Houston, B. H.; Snow, E. S. Structural Transformations in Chemically Modified Graphene. Solid State Commun. 2012, 152, 1990-1998.
35. Chernozatonskii, L. A.; Kvashnin, D. G.; Sorokin, P. B.; Kvashnin, A. G.; Bruning, J. W. Strong Influence of Graphane Island Configurations on the Electronic Properties of a Mixed Graphene/ Graphane Superlattice. J. Phys. Chem. C 2012, 116, 20035-20039.
36. Scandolo, S.; Bernasconi, M.; Chiarotti, G. L.; Focher, P.; Tosatti, E. Pressure-Induced Transformation Path of Graphite to Diamond. Phys. Rev. Lett. 1995, 74, 4015-4018.
37. Andres, P. L.; Ramírez, R.; Vergés, J. A. Strong Covalent Bonding between Two Graphene Layers. Phys. Rev. B 2008, 77, 045403.
38. Banhart, F.; Ajayan, P. M. Carbon Onions as Nanoscopic Pressure Cells for Diamond Formation. Nature 1996, 382, 433-435.
39. Telling, R. H.; Ewels, C. P.; El-Barbary, A. A.; Heggie, M. I. Wigner Defects Bridge the Graphite Gap. Nat. Mater. 2003, 2, 333-337.
40. Krasheninnikov, A. V.; Banhart, F. Engineering of Nanostructured Carbon Materials with Electron or Ion Beams. Nat. Mater. 2007, 6, 723-733.
41. Cruz-Silva, E.; Botello-Méndez, A. R.; Barnett, Z. M.; Jia, X.; Dresselhaus, M. S.; Terrones, H.; Terrones, M.; Sumpter, B. G.; Meunier, V. Controlling Edge Morphology in Graphene Layers Using Electron Irradiation: From Sharp Atomic Edges to Coalesced Layers Forming Loops. Phys. Rev. Lett. 2010, 105, 045501.
42. Sun, L. T.; Gong, J. L.; Zhu, Z. Y.; Zhu, D. Z.; He, S. X.; Wang, Z. X.; Chen, Y.; Hu, G. Nanocrystalline Diamond from Carbon Nanotubes. Appl. Phys. Lett. 2004, 84, 2901-2903.
43. Zhu, L.; Hu, H.; Chen, Q.; Wang, S.; Wang, J.; Ding, F. Formation and Electronic Properties of Hydrogenated Few Layer Graphene. Nanotechnology 2011, 22, 185202.
44. Kanasaki, J.; Inami, E.; Tanimura, K.; Ohnishi, H.; Nasu, K. Formation of sp3-bonded Carbon Nanostructures by Femtosecond Laser Excitation of Graphite. Phys. Rev. Lett. 2009, 102, 087402.
45. Ohnishi, H.; Nasu, K. Photoinduced Domain-Type Collective Structural Changes with Interlayer s-Bonds in the Visible Region of Graphite. Phys. Rev. B 2009, 79, 054111.
46. Ohnishi, H.; Nasu, K. Generation and Growth of sp3-Bonded Domains by Visible Photon Irradiation of Graphite. Phys. Rev. B 2009, 80, 014112.
47. Nishioka, K.; Nasu, K. Cooperative Domain-Type Interlayer sp3-Bond Formation in Graphite. Phys. Rev. B 2010, 82, 035440.
48. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
49. Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Phys. Rev. B 1990, 41, 7892-7895.
50. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; et al. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials. J. Phys.: Condens. Matter 2009, 21, 395502.
51. Barone, V.; Casarin, M.; Forrer, D.; Pavone, M.; Sambi, M.; Vittadini, A. Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases. J. Comput. Chem. 2009, 30, 934-939.
52. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction. J. Comput. Chem. 2007, 27, 1787-1799.
53. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-zone Integrations. Phys. Rev. B 1976, 13, 5188-5192.
54. Leenaerts, O.; Partoens, B.; Peeters, F. M. Hydrogenation of Bilayer Graphene and the Formation of Bilayer Graphene from First Principles. Phys. Rev. B 2009, 80, 245422.
55. Chernozatonskii, L. A.; Sorokin, P. B.; Kvashnin, A. G.; Kvashnin, D. G. Diamond-Like C2H Nanolayer, Diamane: Simulation of the Structure and Properties. JETP Lett. 2009, 90, 134-138.
56. Samarakoon, D. K.; Wang, X.-Q. Tunable Band Gap in Hydrogenated Bilayer Graphene. ACS Nano 2010, 4, 4126-4130.
57. Chernozatonskii, L. A.; Sorokin, P. B.; Kuzubov, A. A.; Sorokin, B. P.; Kvashnin, A. G.; Kvashnin, D. G.; Avramov, P. V.; Yakobson, B. I. Influence of Size Effect on the Electronic and Elastic Properties of Diamond Films with Nanometer Thickness. J. Phys. Chem. C 2011, 115, 132-136.
58. Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F. M. First-Principles Investigation of Bilayer Fluorographene. J. Phys. Chem. C 2012, 116 (36), 19240-19245.
59. Huang, L. F.; Zheng, X. H.; Zhang, G. R.; Li, L. L.; Zeng, Z. Understanding the Band Gap, Magnetism, and Kinetics of Graphene Nanostripes in Graphane. J. Phys. Chem. C 2011, 115, 21088-21097.
60. Perdew, J. P.; Kurth, S.; Zupan, A.; Blaha, P. Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation. Phys. Rev. Lett. 1999, 82, 2544-2547.
61. Li, G.; Luican, A.; Lopes dos Santos, J. M. B.; Castro Neto, A. H.; Reina, A.; Kong, J.; Andrei, E. Y. Observation of van Hove Singularities in Twisted Graphene Layers. Nat. Phys. 2010, 6, 109-113.
62. Havener, R. W.; Zhuang, H.; Brown, L.; Hennig, R. G.; Park, J. Angle-Resolved Raman Imaging of Interlayer Rotations and Interactions in Twisted Bilayer Graphene. Nano Lett. 2012, 12, 3162-3167.
63. Brihuega, I.; Mallet, P.; González-Herrero, H.; Trambly de Laissardière, G.; Ugeda, M. M.; Magaud, L.; Gómez- Rodríguez, J. M.; Ynduráin, F.; Veuillen, J.-Y. Unraveling the Intrinsic and Robust Nature of van Hove Singularities in Twisted Bilayer Graphene by Scanning Tunneling Microscopy and Theoretical Analysis. Phys. Rev. Lett. 2012, 109, 196802.