Hostname: page-component-586b7cd67f-g8jcs Total loading time: 0 Render date: 2024-11-24T20:40:25.508Z Has data issue: false hasContentIssue false

Graphene Adsorbed on Corundum Surface: Clean Interface and Band Gap Opening

Published online by Cambridge University Press:  06 March 2012

Bing Huang
Affiliation:
National Renewable Energy Laboratory, 1617 Cole Boulevard, Golden, CO 80401, U.S.A.
Qiang Xu
Affiliation:
National Renewable Energy Laboratory, 1617 Cole Boulevard, Golden, CO 80401, U.S.A.
Su-Huai Wei
Affiliation:
National Renewable Energy Laboratory, 1617 Cole Boulevard, Golden, CO 80401, U.S.A.
Get access

Abstract

Using advanced first-principles calculations, we have studied the structural and electronic properties of graphene/α-Al2O3 interfaces and show that α -Al2O3 is an ideal gate dielectric material for graphene transistors. Clean interface exists between graphene and Al-terminated (or hydroxylated) Al2O3 and the valence band offsets for these systems are large enough to create injection barrier. Remarkably, a band gap of ~180 meV can be induced in graphene layer adsorbed on Al-terminated surface, which is significantly larger than graphene on other popular substrates.

Type
Research Article
Copyright
Copyright © Materials Research Society 2012

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Li, X., Wang, X., Zhang, L., Lee, S., and Dai, H., Science 319, 1229 (2008).Google Scholar
2. Huang, B., Xu, Q., and Wei, S. –H., Phys. Rev. B 84, 155406 (2011).Google Scholar
3. Kresse, G. and FurthmÄuller, J., Comput. Mater. Sci. 6, 15 (1996).Google Scholar
4. Perdew, J. P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
5. Grimme, S., J. Comput. Chem. 27, 1787 (2006).Google Scholar
6. Perdew, J. P., Ernzerhof, M., and Burke, K., J. Chem. Phys. 105, 9982 (1996).Google Scholar
7. The adsorption energy is defined as Eads=E (graphene/Al2O3) – E (graphene) – E (Al2O3), where E (graphene/Al2O3) is the total energy of graphene/Al2O3 system, and E (graphene) and E (Al2O3) are the total energy of isolated graphene and Al2O3 substrate, respectively.Google Scholar
8. Cuong, N. T., Otani, M., and Okada, S., Phys. Rev. Lett. 106, 106801 (2011).Google Scholar
9. Kamiya, K., Umezawa, N., and Okada, S., Phys. Rev. B 83, 153413 (2011).Google Scholar
10. Giovannetti, G., Khomyakov, P. A., Brocks, G., Kelly, P. J., and van den Brink, J., Phys. Rev. B 76, 073103 (2007).Google Scholar
11. Xiang, H. J., Da Silva, J. L. F., Branz, H. M., and Wei, S.-H., Phys. Rev. Lett. 103, 116101 (2009).Google Scholar