Electronic interaction between nitrogen atoms in doped graphene

ACS Nano

Volumn 9, Issue 1, 2015, Pages 670-678

  Tison, Yann ^a,d   Lagoute, Jérôme ^a   Repain, Vincent ^a   Chacon, Cyril ^a   Girard, Yann ^a   Rousset, Sylvie ^a   Joucken, Frédéric ^b   Sharma, Dimpy ^b   Henrard, Luc ^b   Amara, Hakim ^c   Ghedjatti, Ahmed ^c   Ducastelle, François ^c  

^a UNIVERSITÉ PARIS DIDEROT   (France)

^b UNIVERSITY OF NAMUR   (Belgium)

^c Centre National de la Recherche Scientifique   (France)

^d UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

DFT; graphene; nitrogen doping; STM; STS; tight binding

Indexed keywords

ATOMS; BINDING ENERGY; BINDING SITES; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; NITROGEN; POINT DEFECTS; SCANNING TUNNELING MICROSCOPY;

DFT; NITROGEN-DOPING; STM; STS; TIGHT BINDING;

GRAPHENE;

EID: 84921709066     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn506074u     Document Type: Article

References (56)

1. Lv, R.; Terrones, M. Towards New Graphene Materials: Doped Graphene Sheets and Nanoribbons Mater. Lett. 2012, 78, 209-218
2. Zhang, Y.; Brar, V. W.; Wang, F.; Girit, C.; Yayon, Y.; Panlasigui, M.; Zettl, A.; Crommie, M. F. Giant Phonon-Induced Conductance in Scanning Tunnelling Spectroscopy of Gate-Tunable Graphene Nat. Phys. 2008, 4, 627-630
3. Zhou, S. Y.; Siegel, D. A.; Fedorov, A. V.; Lanzara, A. Metal to Insulator Transition in Epitaxial Graphene Induced by Molecular Doping Phys. Rev. Lett. 2008, 101, 086402
4. Kaverzin, A.; Strawbridge, S.; Price, A.; Withers, F.; Savchenko, A.; Horsell, D. Electrochemical Doping of Graphene with Toluene Carbon 2011, 49, 3829-3834
5. Zhang, W.; Lin, C.-T.; Liu, K.-K.; Tite, T.; Su, C.-Y.; Chang, C.-H.; Lee, Y.-H.; Chu, C.-W.; Wei, K.-H.; Kuo, J.-L. et al. Opening an Electrical Band Gap of Bilayer Graphene with Molecular Doping ACS Nano 2011, 5, 7517-7524
6. Panchakarla, L. S.; Subrahmanyam, K. S.; Saha, S. K.; Govindaraj, A.; Krishnamurthy, H. R.; Waghmare, U. V.; Rao, C. N. R. Synthesis, Structure, and Properties of Boron- and Nitrogen-Doped Graphene Adv. Mater. (Weinheim, Ger.) 2009, 21, 4726-4730
7. Wang, H.; Maiyalagan, T.; Wang, X. Review on Recent Progress in Nitrogen-Doped Graphene: Synthesis, Characterization, and Its Potential Applications ACS Catal. 2012, 2, 781-794
8. Zhao, L.; He, R.; Rim, K. T.; Schiros, T.; Kim, K. S.; Zhou, H.; Gutiérrez, C.; Chockalingam, S. P.; Arguello, C. J.; Pálová, L. et al. Visualizing Individual Nitrogen Dopants in Monolayer Graphene Science 2011, 333, 999-1003
9. Joucken, F.; Tison, Y.; Lagoute, J.; Dumont, J.; Cabosart, D.; Zheng, B.; Repain, V.; Chacon, C.; Girard, Y.; Botello-Méndez, A. R. et al. Localized State and Charge Transfer in Nitrogen-Doped Graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 161408
10. Zhao, L.; Levendorf, M.; Goncher, S.; Schiros, T.; Pálová, L.; Zabet-Khosousi, A.; Rim, K. T.; Gutiérrez, C.; Nordlund, D.; Jaye, C. et al. Local Atomic and Electronic Structure of Boron Chemical Doping in Monolayer Graphene Nano Lett. 2013, 13, 4659-4665
11. Zabet-Khosousi, A.; Zhao, L.; Pálová, L.; Hybertsen, M. S.; Reichman, D. R.; Pasupathy, A. N.; Flynn, G. W. Segregation of Sublattice Domains in Nitrogen-Doped Graphene J. Am. Chem. Soc. 2014, 136, 1391-1397
12. Chang, D. W.; Lee, E. K.; Park, E. Y.; Yu, H.; Choi, H.-J.; Jeon, I.-Y.; Sohn, G.-J.; Shin, D.; Park, N.; Oh, J. H. et al. Nitrogen-Doped Graphene Nanoplatelets from Simple Solution Edge-Functionalization for n-Type Field-Effect Transistors J. Am. Chem. Soc. 2013, 135, 8981-8988
13. 2 and Humidity Sensing Characteristics of Few-Layer Graphenes J. Exp. Nanosci. 2009, 4, 313-322
14. He, C.; Wang, R.; Fu, H.; Shen, P. K. Nitrogen-Self-Doped Graphene as a High Capacity Anode Material for Lithium-Ion Batteries J. Mater. Chem. A 2013, 1, 14586-14591
15. Deng, D.; Pan, X.; Yu, L.; Cui, Y.; Jiang, Y.; Qi, J.; Li, W.-X.; Fu, Q.; Ma, X.; Xue, Q. et al. Toward N-Doped Graphene via Solvothermal Synthesis Chem. Mater. 2011, 23, 1188-1193
16. Huang, C.; Li, C.; Shi, G. Graphene Based Catalysts Energy Environ. Sci. 2012, 5, 8848-8868
17. Schiros, T.; Nordlund, D.; Pálová, L.; Prezzi, D.; Zhao, L.; Kim, K. S.; Wurstbauer, U.; Gutiérrez, C.; Delongchamp, D.; Jaye, C. et al. Connecting Dopant Bond Type with Electronic Structure in N-Doped Graphene Nano Lett. 2012, 12, 4025-4031
18. Lv, R.; Li, Q.; Botello-Méndez, A. R.; Hayashi, T.; Wang, B.; Berkdemir, A.; Hao, Q.; Elías, A. L.; Cruz-Silva, R.; Gutiérrez, H. R. et al. Nitrogen-Doped Graphene: Beyond Single Substitution and Enhanced Molecular Sensing Sci. Rep. 2012, 2, 586
19. Guo, B.; Liu, Q.; Chen, E.; Zhu, H.; Fang, L.; Gong, J. R. Controllable N-Doping of Graphene Nano Lett. 2010, 10, 4975-4980
20. Usachov, D.; Vilkov, O.; Grüneis, A.; Haberer, D.; Fedorov, A.; Adamchuk, V. K.; Preobrajenski, A. B.; Dudin, P.; Barinov, A.; Oehzelt, M. et al. Nitrogen-Doped Graphene: Efficient Growth, Structure, and Electronic Properties Nano Lett. 2011, 11, 5401-5407
21. Wang, H.; Wang, Q.; Cheng, Y.; Li, K.; Yao, Y.; Zhang, Q.; Dong, C.; Wang, P.; Schwingenschlögl, U.; Yang, W. et al. Doping Monolayer Graphene with Single Atom Substitutions Nano Lett. 2012, 12, 141-144
22. Koch, R. J.; Weser, M.; Zhao, W.; Viñes, F.; Gotterbarm, K.; Kozlov, S. M.; Höfert, O.; Ostler, M.; Papp, C.; Gebhardt, J. et al. Growth and Electronic Structure of Nitrogen-Doped Graphene on Ni(111) Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 075401
23. Usachov, D.; Fedorov, A.; Vilkov, O.; Senkovskiy, B.; Adamchuk, V. K.; Yashina, L. V.; Volykhov, A. A.; Farjam, M.; Verbitskiy, N. I.; Grüneis, A. et al. The Chemistry of Imperfections in N-Graphene Nano Lett. 2014, 14, 4982-4988
24. Telychko, M.; Mutombo, P.; Ondráček, M.; Hapala, P.; Bocquet, F. C.; Kolorenč, J.; Vondráček, M.; Jelínek, P.; Švec, M. Achieving High-Quality Single-Atom Nitrogen Doping of Graphene/SiC(0001) by Ion Implantation and Subsequent Thermal Stabilization ACS Nano 2014, 8, 7318-7324
25. Lambin, P.; Amara, H.; Ducastelle, F.; Henrard, L. Long-Range Interactions between Substitutional Nitrogen Dopants in Graphene: Electronic Properties Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 045448
26. Adjizian, J.-J.; Leghrib, R.; Koos, A. A.; Suarez-Martinez, I.; Crossley, A.; Wagner, P.; Grobert, N.; Llobet, E.; Ewels, C. P. Boron- and Nitrogen-Doped Multi-Wall Carbon Nanotubes for Gas Detection Carbon 2014, 66, 662-673
27. Zheng, B.; Hermet, P.; Henrard, L. STM Simulations of Nitrogen and Boron Doped Graphene and Single-Walled Carbon Nanotubes ACS Nano 2010, 7, 4165
28. Varchon, F.; Mallet, P.; Magaud, L.; Veuillen, J.-Y. Rotational Disorder in Few-Layer Graphene Films on 6H-SiC(000-1): A Scanning Tunneling Microscopy Study Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 165415
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 Grown on the SiC(000-1) C-Face Behaves Like a Single Sheet of Graphene Phys. Rev. Lett. 2008, 100, 125504
30. Biedermann, L. B.; Bolen, M. L.; Capano, M. A.; Zemlyanov, D.; Reifenberger, R. G. Insights into Few-Layer Epitaxial Graphene Growth on 4H-SiC(0001¯) Substrates from STM Studies Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 125411
31. Miller, D. L.; Kubista, K. D.; Rutter, G. M.; Ruan, M.; de Heer, W. A.; First, P. N.; Stroscio, J. A. Observing the Quantization of Zero Mass Carriers in Graphene Science 2009, 324, 924-927
32. Sprinkle, M.; Siegel, D.; Hu, Y.; Hicks, J.; Tejeda, A.; Taleb-Ibrahimi, A.; Le Fèvre, P.; Bertran, F.; Vizzini, S.; Enriquez, H. et al. First Direct Observation of a Nearly Ideal Graphene Band Structure Phys. Rev. Lett. 2009, 103, 226803
33. Sprinkle, M.; Hicks, J.; Tejeda, A.; Taleb-Ibrahimi, A.; Le Fèvre, P.; Bertran, F.; Tinkey, H.; Clark, M. C.; Soukiassian, P.; Martinotti, D. et al. Multilayer Epitaxial Graphene Grown on the SiC(000-1) Surface; Structure and Electronic Properties J. Phys. D: Appl. Phys. 2010, 43, 374006
34. Miller, D. L.; Kubista, K. D.; Rutter, G. M.; Ruan, M.; de Heer, W. A.; First, P. N.; Stroscio, J. A. Structural Analysis of Multilayer Graphene via Atomic Moiré Interferometry Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 125427
35. Brihuega, I.; Mallet, P.; González-Herrero, H.; Trambly de Laissardiére, 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
36. Tison, Y.; Lagoute, J.; Repain, V.; Chacon, C.; Girard, Y.; Joucken, F.; Sporken, R.; Gargiulo, F.; Yazyev, O. V.; Rousset, S. Grain Boundaries in Graphene on SiC(0001¯) Substrate Nano Lett. 2014, 14, 6382-6386
37. Lherbier, A.; Botello-Mendez, A. R.; Charlier, J.-C. Electronic and Transport Properties of Unbalanced Sublattice N-Doping in Graphene Nano Lett. 2013, 13, 1446-1450
38. Hou, Z.; Wang, X.; Ikeda, T.; Terakura, K.; Oshima, M.; Kakimoto, M.-a.; Miyata, S. Interplay Between Nitrogen Dopants and Native Point Defects in Graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 165439
39. Ducastelle, F. Electronic Structure of Vacancy Resonant States in Graphene: A Critical Review of the Single-Vacancy Case Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 075413
40. Lifshitz, I. Energy Spectrum Structure and Quantum States of Disordered Condensed Systems Sov. Phys. Usp. 1965, 7, 549-573
41. Wehling, T. O.; Balatsky, A. V.; Katsnelson, M. I.; Lichtenstein, A. I.; Scharnberg, K.; Wiesendanger, R. Local Electronic Signatures of Impurity States in Graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 75, 125425
42. Velez-Fort, E.; Mathieu, C.; Pallecchi, E.; Pigneur, M.; Silly, M. G.; Belkhou, R.; Marangolo, M.; Shukla, A.; Sirotti, F.; Ouerghi, A. Epitaxial Graphene on 4H-SiC(0001) Grown under Nitrogen Flux: Evidence of Low Nitrogen Doping and High Charge Transfer ACS Nano 2012, 6, 10893-10900
43. Kondo, T.; Casolo, S.; Suzuki, T.; Shikano, T.; Sakurai, M.; Harada, Y.; Saito, M.; Oshima, M.; Trioni, M. I.; Tantardini, G. F. et al. Atomic-Scale Characterization of Nitrogen-Doped Graphite: Effects of Dopant Nitrogen on the Local Electronic Structure of the Surrounding Carbon Atoms Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 035436
44. Fujimoto, Y.; Saito, S. Formation, Stabilities, and Electronic Properties of Nitrogen Defects in Graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 245446
45. Hou, Z.; Wang, X.; Ikeda, T.; Terakura, K.; Oshima, M.; Kakimoto, M. Electronic Structure of N-Doped Graphene with Native Point Defects Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 165401
46. Amara, H.; Latil, S.; Meunier, V.; Lambin, P.; Charlier, J.-C. Scanning Tunneling Microscopy Fingerprints of Point Defects in Graphene: A Theoretical Prediction Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 115423
47. Forbeaux, I.; Themlin, J.-M.; Debever, J.-M. High-Temperature Graphitization of the 6H-SiC (0001) Face Surf. Sci. 1999, 442, 9
48. de Heer, W. A.; Berger, C.; Wu, X.; First, P. N.; Conrad, E. H.; Li, X.; Li, T.; Sprinkle, M.; Hass, J.; Sadowski, M. L. et al. Epitaxial Graphene Solid State Commun. 2007, 143, 92
49. Hiebel, F.; Mallet, P.; Varchon, F.; Magaud, L.; Veuillen, J.-Y. Graphene-Substrate Interaction on 6H-SiC(000-1): A Scanning Tunneling Microscopy Study Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 153412
50. Starke, U.; Riedl, C. Epitaxial Graphene on SiC(0001) and SiC(000-1): From Surface Reconstructions to Carbon Electronics J. Phys.: Condens. Matter 2009, 21, 134016
51. Sánchez-Portal, D.; Ordejón, P.; Artacho, E.; Soler, J. M. Density-Functional Method for Very Large Systems with LCAO Basis Sets Int. J. Quantum Chem. 1997, 65, 453-461
52. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems Phys. Rev. B: Condens. Matter Mater. Phys. 1981, 23, 5048-5079
53. Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 43, 1993-2006
54. Artacho, E.; Sánchez-Portal, D.; Ordejón, P.; García, A.; Soler, J. M. Linear-Scaling ab-Initio Calculations for Large and Complex Systems Phys. Status Solidi B 1999, 215, 809-817
55. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B: Solid State 1976, 13, 5188-5192
56. Tersoff, J.; Hamann, D. R. Theory and Application for the Scanning Tunneling Microscope Phys. Rev. Lett. 1983, 50, 1998-2001