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DMC Study of the Optoelectronic Properties of Diamondoids

Published online by Cambridge University Press:  01 February 2011

Neil Drummond ,
Andrew Williamson ,
Richard Needs  and
Giulia Galli
Neil Drummond
Affiliation:
[email protected], University of Cambridge, Physics, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom
Andrew Williamson
Affiliation:
[email protected], Lawrence Livermore National Laboratory, Livermore, CA, 94550, United States
Richard Needs
Affiliation:
[email protected], University of Cambridge, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom
Giulia Galli
Affiliation:
[email protected], Lawrence Livermore National Laboratory, Livermore, CA, 94550, United States
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Abstract

We have performed density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations of the optoelectronic properties of hydrogen-terminated carbon nanoparticles (diamondoids). Both the QMC and DFT results show that quantum confinement effects disappear in diamondoids larger than 1 nm in diameter, which have optical gaps below that of bulk diamond. Furthermore, our QMC calculations predict a negative electron affinity for diamondoids up to 1 nm in diameter. Both these properties result from the delocalized nature of the lowest unoccupied molecular orbital.

Keywords

nanostructureelectronic structureoptoelectronic
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 958: Symposium L – Group IV Semiconductor Nanostructures—2006 , 2006 , 0958-L09-04
Copyright
Copyright © Materials Research Society 2007

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References

REFERENCES

1. Drummond, N. D., Williamson, A. J., Needs, R. J., and Galli, G., Phys. Rev. Lett. 95, 096801 (2005).Google Scholar
2. Wilson, W., Szajowski, P., and Brus, L., Science 262, 1242 (1993).Google Scholar
3. Medeiros-Ribeiro, G., Bratkovski, A., Kamins, T., Ohlberg, D., and Williams, R., Science 279, 353 (1998).Google Scholar
4. Dahl, J. E., Liu, S. G., and Carlson, R. M. K., Science 299, 96 (2003).Google Scholar
5. Himpsel, F., Knapp, J., VanVechtan, J., and Eastman, D. E., Phys. Rev. B 20, 624 (1979); M. J. Rutter and J. Robertson, Phys. Rev. B 57, 9241 (1998).Google Scholar
6. Chang, Y. K. et al., Phys. Rev. Lett. 82, 5377 (1999).Google Scholar
7. Raty, J.-Y., Galli, G., Bostedt, C., van Buuren, T. W., and Terminello, L. J., Phys. Rev. Lett. 90, 037401 (2003).Google Scholar
8. McIntosh, G., Yoon, M., Berber, S., and Tománek, D., Phys. Rev. B 70, 045401 (2004).Google Scholar
9. Gygi, F., The GP and Qbox Codes, LLNL (2004).Google Scholar
10. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Inc., and other contributors (http://www.abinit.org) (2004).Google Scholar
11. Perdew, J. P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
12. Frisch, M. et al., Gaussian 03 revision A.1, Gaussian Inc., Pittsburgh PA (2003).Google Scholar
13. Foulkes, W. M. C., Mitas, L., Needs, R. J., and Rajagopal, G., Rev. Mod. Phys. 73, 33 (2001).Google Scholar
14. Needs, R. J., Towler, M. D., Drummond, N. D., Kent, P. R. C., and Williamson, A. J., CASINO 1.6 User Manual, University of Cambridge, Cambridge (2002).Google Scholar
15. Umrigar, C. J., Wilson, K. G., and Wilkins, J. W., Phys. Rev. Lett. 60, 1719 (1988); N. D. Drummond and R. J. Needs, Phys. Rev. B 72, 085124 (2005).Google Scholar
16. Williamson, A. J., Hood, R. Q., and Grossman, J., Phys. Rev. Lett. 87, 246406 (2001).Google Scholar
17. Ziegler, T., Rauk, A., and Baerends, E., J. Theoret. Chim. Acta 43, 261 (1977).Google Scholar
18. Towler, M. D., Hood, R. Q., and Needs, R. J., Phys. Rev. B 62, 2330 (2000).Google Scholar
19. Lu, A. J., Pan, B. C., and Han, J. G., Phys. Rev. B 72, 035447 (2005).Google Scholar
20. Williamson, A. J., Grossman, J. C., Hood, R. Q., Puzder, A., and Galli, G., Phys. Rev. Lett. 89, 196803 (2002).Google Scholar
21. Willey, T. M., Bostedt, C., van Buuren, T., Dahl, J. E., Liu, S. G., Carlson, R. M. K., Terminello, L. J., and Möller, T., Phys. Rev. Lett. 95, 113401 (2005).Google Scholar
22. Dunning, T. J., J. Chem. Phys. 90, 1007 (1989).Google Scholar