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Engineering of Graphene Band Structure by Haptic Functionalization

Published online by Cambridge University Press:  17 April 2012

Paul Plachinda,
Raj Solanki and
David Evans
Paul Plachinda
Affiliation:
Department of Physics, Portland State University. 1719 SW 10th avenue. Portland, OR 97207-0751, U.S.A,
Raj Solanki
Affiliation:
Department of Physics, Portland State University. 1719 SW 10th avenue. Portland, OR 97207-0751, U.S.A,
David Evans
Affiliation:
Department of Physics, Portland State University. 1719 SW 10th avenue. Portland, OR 97207-0751, U.S.A,Sharp Laboratories of America, Inc. 5750 Northwest Pacific Rim Boulevard Camas, WA 98607-9489, U.S.A.
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Abstract

We have employed first-principles density-functional calculations to study the electronic characteristics of graphene functionalized by metal-bis-arene and metal-carbonyl molecules. It is shown that functionalization with M-bis-arene (M(C6H6)@gr, M=Ti, V, Cr, Mn, Fe) molecules leads to an opening in the band gap of graphene (up to 0.81eV for the Cr derivative), and functionalization with M-carbonyl (M(CX)3@gr, X=O,N; M= Cr, Mn, Fe, Co) up to one 1eV for M=Cr and X=O, and therefore transforms graphene from a semi-metal to a semiconductor. The band gap induced by attachment of a metal atom topped by a functionalizing group is attributed to modification of π-conjugation and depends on the concentration of functionalizing molecules, metal’s and moiety’s electronic structure. This approach offers a means of tailoring the band structure of graphene and potentially its applications for future electronic devices.

Keywords

electrical propertiesCsemiconducting

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1407: Symposium AA – Carbon Nanotubes, Graphene and Related Nanostructures , 2012, mrsf11-1407-aa20-22
Copyright
Copyright © Materials Research Society 2012

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References

REFERENCES

1. Geim, A.K. & Novoselov, K.S. The rise of graphene. Nature materials 6, 183–91 (2007).Google Scholar
2. Allen, M.J., Tung, V.C. & Kaner, R.B. Honeycomb carbon: a review of graphene. Chemical reviews 110, 132–145 (2009).Google Scholar
3. Rao, C.N.R., Sood, A.K., Subrahmanyam, K.S. & Govindaraj, A. Graphene: the new two-dimensional nanomaterial. Angewandte Chemie (International ed. in English) 48, 7752–77 (2009).Google Scholar
4. Neto, C. et al. . Adatoms in graphene. Solid State Communication 149, 1094–1100 (2009).Google Scholar
5. Kim, K.S. et al. . Large-scale pattern growth of graphene films for stretchable transparent electrodes. Nature 457, 706–10 (2009).Google Scholar
6. Liu, L.-H. & Yan, M. Simple method for the covalent immobilization of graphene. Nano letters 9, 3375–8 (2009).Google Scholar
7. Elias, D.C. et al. . Control of graphene’s properties by reversible hydrogenation: evidence for graphane. Science (New York, N.Y.) 323, 610–3 (2009).Google Scholar
8. Leenaerts, O., Partoens, B. & Peeters, F.M. Adsorption of small molecules on graphene. Microelectronics Journal 40, 860–862 (2009).Google Scholar
9. Flores, M.Z.S., Autreto, P.A.S., Legoas, S.B. & Galvao, D.S. Graphene to graphane: a theoretical study. Nanotechnology 20, 465704 (2009).Google Scholar
10. Becke, A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A 38, 3098 (1988).Google Scholar
11. Lee, C., Yang, W. & Parr, R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B 37, 785 (1988).Google Scholar
12. Krasheninnikov, A.V., Lehtinen, P.O., Foster, A.S., Pyykko, P. & Nieminen, R.M. Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism. Physical Review Letters 102, 126807 (2009).Google Scholar
13. Ishii, A., Yamamoto, M., Asano, H. & Fujiwara, K. DFT calculation for adatom adsorption on graphene sheet as a prototype of carbon nanotube functionalization. Journal of Physics: Conference Series 100, 052087 (2008).Google Scholar
14. Suggs, K., Reuven, D. & Wang, X.Q. Electronic Properties of Cycloaddition-Functionalized Graphene. The Journal of Physical Chemistry C 115, 3313–3317 (2011).Google Scholar
15. Zólyomi, V., Rusznyák, Á., Koltai, J., Kürti, J. & Lambert, C.J. Functionalization of graphene with transition metals. Physica Status Solidi (B) 247, 2920–2923 (2010).Google Scholar
16. Leenaerts, O., Partoens, B. & Peeters, F. Paramagnetic adsorbates on graphene: A charge transfer analysis. Applied Physics Letters 92, 243125 (2008).Google Scholar
17. Rao, C.N.R. et al. . A study of the synthetic methods and properties of graphenes. Science and Technology of Advanced Materials 11, 54502 (2010).Google Scholar
18. Dubois, S.M.-M., Zanolli, Z., Declerck, X. & Charlier, J.-C. Electronic properties and quantum transport in Graphene-based nanostructures. The European Physical Journal B-Condensed Matter and Complex Systems 72, 1–24 (2009).Google Scholar
19. Samarakoon, D.K. & Wang, X.Q. Tunable Band Gap in Hydrogenated Bilayer Graphene. ACS nano 4, 4126–30 (2010).Google Scholar
20. McNaught, A.D. & Wilkinson, A. IUPAC. Compendium of Chemical Terminology, 2nd ed. (the “Gold Book”). (Blackwell Scientific Publications: Oxford, 2006).Google Scholar