Energy level alignment and charge carrier mobility in noncovalently functionalized graphene

Journal of Physical Chemistry Letters

Volumn 4, Issue 13, 2013, Pages 2158-2165

  Chen, Liping ^a   Wang, Linjun ^a   Shuai, Zhigang ^b   Beljonne, David ^a  

^a UNIVERSITY OF MONS   (Belgium)

^b TSINGHUA UNIVERSITY   (China)

Author keywords

charge carrier mobility; charge transfer; Fermi level pinning; graphene; molecular doping; noncovalent functionalization

Indexed keywords

BOLTZMANN TRANSPORT EQUATION; DEFORMATION POTENTIAL THEORY; ENERGY LEVEL ALIGNMENT; FERMI LEVEL PINNING; FUNCTIONALIZED GRAPHENE; MOLECULAR DOPING; NON-COVALENT FUNCTIONALIZATION; WORK FUNCTION MODIFICATION;

CARRIER MOBILITY; CHARGE CARRIERS; CHARGE TRANSFER; ELECTRONIC STRUCTURE; FERMI LEVEL; GRAPHITE ELECTRODES; WORK FUNCTION;

GRAPHENE;

EID: 84879776595     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz4010174     Document Type: Article

References (45)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
2. Morozov, S. V.; Novoselov, K. S.; Katsnelson, M. I.; Schedin, F.; Elias, D. C.; Jaszczak, J. A.; Geim, A. K. Giant Intrinsic Carrier Mobilities in Graphene and Its Bilayer Phys. Rev. Lett. 2008, 100, 016602
3. Schedin, F.; Geim, A. K.; Morozov, S. V.; Hill, E. W.; Blake, P.; Katsnelson, M. I.; Novoselov, K. S. Detection of Individual Gas Molecules Adsorbed on Graphene Nat. Mater. 2007, 6, 652-655
4. Berger, C.; Song, Z. M.; Li, X. B.; Wu, X. S.; Brown, N.; Naud, C.; Mayou, D.; Li, T. B.; Hass, J.; Marchenkov, A. N. Electronic Confinement and Coherence in Patterned Epitaxial Graphene Science 2006, 312, 1191-1196
5. Han, M. Y.; Özyilmaz, B.; Zhang, Y.; Kim, P. Energy Band-Gap Engineering of Graphene Nanoribbons Phys. Rev. Lett. 2007, 98, 206805
6. Zhang, Y.; Tang, T.-T.; Girit, C.; Hao, Z.; Martin, M. C.; Zettl, A.; Crommie, M. F.; Shen, Y. R.; Wang, F. Direct Observation of a Widely Tunable Bandgap in Bilayer Graphene Nature 2009, 459, 820-823
7. Novoselov, K. S.; McCann, E.; Morozov, S. V.; Fal'ko, V. I.; Katsnelson, M. I.; Zeitler, U.; Jiang, D.; Schedin, F.; Geim, A. K. Unconventional Quantum Hall Effect and Berry's Phase of 2π in Bilayer Graphene Nat. Phys. 2006, 2, 177-180
8. Liu, H.; Liu, Y.; Zhu, D. Chemical Doping of Graphene J. Mater. Chem. 2011, 21, 3335-3345
9. Georgakilas, V.; Otyepka, M.; Bourlinos, A. B.; Chandra, V.; Kim, N.; Kemp, K. C.; Hobza, P.; Zboril, R.; Kim, K. S. Functionalization of Graphene: Covalent and Non-covalent Approaches, Derivatives and Applications Chem. Rev. 2012, 112, 6156-6214
10. Chen, J. H.; Jang, C.; Adam, S.; Fuhrer, M. S.; Williams, E. D.; Ishigami, M. Charged-Impurity Scattering in Graphene Nat. Phys. 2008, 4, 377-381
11. Panchokarla, 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. 2009, 21, 4726-4730
12. Wei, D.; Liu, Y.; Wang, Y.; Zhang, H.; Huang, L.; Yu, G. Synthesis of N-Doped Graphene by Chemical Vapor Deposition and Its Electrical Properties Nano Lett. 2009, 9, 1752-1758
13. 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.; Novoselov, K. S. Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane Science 2009, 323, 610-613
14. Boukhvalov, D. W.; Katsnelson, M. I. Chemical Functionalization of Graphene J. Phys.: Condens. Matter 2009, 21, 344205
15. Bruzzone, S.; Fiori, G. Ab-Initio Simulations of Deformation Potentials and Electron Mobility in Chemically Modified Graphene and Two-Dimensional Hexagonal Boron-Nitride App. Phys. Lett. 2011, 99, 222108
16. Chen, W.; Chen, S.; Qi, D. C.; Gao, X. Y.; Wee, A. T. S. Surface Transfer p-Type Doping of Epitaxial Graphene J. Am. Chem. Soc. 2007, 129, 10418-10422
17. Voggu, R.; Das, B.; Rout, S. C.; Rao, C. N. R. Effects of Charge Transfer Interaction of Graphene with Electron Donor and Acceptor Molecules Examined Using Raman Spectroscopy and Cognate Techniques J. Phys.: Condens. Matter 2008, 20, 472204
18. Sun, J. T.; Lu, Y. H.; Chen, W.; Feng, Y. P.; Wee, A. T. S. Linear Tuning of Charge Carriers in Graphene by Organic Molecules and Charge-Transfer Complexes Phys. Rev. B 2010, 81, 155403
19. Manna, A. K.; Pati, S. K. Tuning the Electronic Structure of Graphene by Molecular Charge Transfer: A Computational Study Chem. Asian J. 2009, 4, 855-860
20. Hu, T.; Gerber, I. C. Theoretical Study of the Interaction of Electron Donor and Acceptor Molecules with Graphene J. Phys. Chem. C 2013, 117, 2411-2420
21. Lu, Y. H.; Chen, W.; Feng, Y. P.; He, P. M. Tuning the Electronic Structure of Graphene by an Organic Molecule J. Phys. Chem. B 2009, 113, 2-5
22. Tian, X. Q.; Xu, J. B.; Wang, X. M. Band Gap Opening of Bilayer Graphene by F4-TCNQ Molecular Doping and Externally Applied Electric Field J. Phys. Chem. B 2010, 114, 11377-11381
23. Wang, L.; Rangger, G. M.; Romaner, L.; Heimel, G.; Bučko, T.; Ma, Z.; Li, Q.; Shuai, Z.; Zojer, E. Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability Adv. Funct. Mater. 2009, 19, 3766-3775
24. Ma, Z.; Rissner, F.; Wang, L.; Heimel, G.; Li, Q.; Shuai, Z.; Zojer, E. Electronic Structure of Pyridine-Based SAMs on Flat Au(111) Surfaces: Extended Charge Rearrangements and Fermi Level Pinning Phys. Chem. Chem. Phys. 2011, 13, 9747-9760
25. Björk, J.; Stafström, S.; Hanke, F. Zipping Up: Cooperativity Drives the Synthesis of Graphene Nanoribbons J. Am. Chem. Soc. 2011, 133, 14884-14887
26. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
27. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid Functionals Based on a Screened Coulomb Potential" [J. Chem. Phys. 118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906
28. Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; ángyán, J. G. Screened Hybrid Density Functionals Applied to Solids J. Chem. Phys. 2006, 124, 154709
29. Makov, G.; Payne, M. C. Periodic Boundary Conditions in Ab Initio Calculations Phys. Rev. B 1995, 51, 4014-4022
30. Bardeen, J.; Shockley, W. Deformation Potentials and Mobilities in Non-polar Crystals Phys. Rev. 1950, 80, 72-80
31. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
32. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
33. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
34. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
35. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
36. Kokalj, A. Computer Graphics and Graphical User Interfaces As Tools in Simulations of Matter at the Atomic Scale Comput. Mater. Sci. 2003, 28, 155-168
37. Tuinstra, F.; Koenig, J. L. Raman Spectrum of Graphite J. Chem. Phys. 1970, 53, 1126
38. Zacharia, R.; Ulbricht, H.; Hertel, T. Interlayer Cohesive Energy of Graphite from Thermal Desorption of Polyaromatic Hydrocarbons Phys. Rev. B 2004, 69, 155406
39. Xu, B.; Xia, Y. D.; Yin, J.; Wan, X. G.; Jiang, K.; Li, A. D.; Wu, D.; Liu, Z. G. The Effect of Acoustic Phonon Scattering on the Carrier Mobility in the Semiconducting Zigzag Single Wall Carbon Nanotubes App. Phys. Lett. 2010, 96, 183108
40. Long, M.-Q.; Tang, L.; Wang, D.; Wang, L.; Shuai, Z. Theoretical Predictions of Size-Dependent Carrier Mobility and Polarity in Graphene J. Am. Chem. Soc. 2009, 131, 17728-17729
41. Wang, J.; Zhao, R.; Yang, M.; Liu, Z.; Liu, Z. Inverse Relationship between Carrier Mobility and Bandgap in Graphene J. Chem. Phys. 2013, 138, 084701
42. Long, M.; Tang, L.; Wang, D.; Li, Y.; Shuai, Z. Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions ACS Nano 2011, 5, 2593-2600
43. Chen, J.; Xi, J.; Wang, D.; Shuai, Z. Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction J. Phys. Chem. Lett. 2013, 4, 1443-1448
44. Xi, J.; Long, M.; Tang, L.; Wang, D.; Shuai, Z. First-Principles Prediction of Charge Mobility in Carbon and Organic Nanomaterials Nanoscale 2012, 4, 4348-4369
45. Perebeinos, V.; Tersoff, J.; Avouris, P. Electron-Phonon Interaction and Transport in Semiconducting Carbon Nanotubes Phys. Rev. Lett. 2005, 94, 086802