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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:
ndd21@cam.ac.uk, University of Cambridge, Physics, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom
Andrew Williamson
Affiliation:
williamson10@llnl.gov, Lawrence Livermore National Laboratory, Livermore, CA, 94550, United States
Richard Needs
Affiliation:
ndd21@cam.ac.uk, University of Cambridge, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom
Giulia Galli
Affiliation:
ndd21@cam.ac.uk, 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

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