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Structural Stability and Optical Properties of hexagonal and cubic CdSe Nanocrystals synthesized in MgO

Published online by Cambridge University Press:  01 February 2011

S.W.H. Eijt ,
van Huis ,
P.E. Mijnarends ,
B.J. Kooi  and
M. Nanu
S.W.H. Eijt
Affiliation:
Faculty of Applied Sciences, Delft University of Technology, Delft, The Netherlands
van Huis
Affiliation:
Faculty of Applied Sciences, Delft University of Technology, Delft, The Netherlands
P.E. Mijnarends
Affiliation:
Faculty of Applied Sciences, Delft University of Technology, Delft, The Netherlands Physics Department, Northeastern University, Boston, MA 02115
B.J. Kooi
Affiliation:
Materials Science Centre, University of Groningen, Groningen, The Netherlands
M. Nanu
Affiliation:
Inorganic Chemistry, Faculty of Applied Sciences, Delft University of Technology, Delft, The Netherlands
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Abstract

We present a study of CdSe nanocrystals synthesized in MgO by precipitation of Cd and Se supersaturated solid solutions, created in MgO single crystals by ion implantation, in the temperature range between 300 °C and 1100 °C. For high-dose ion implantation, optical absorption spectroscopy revealed the presence of the ∼1.8 eV CdSe semiconductor band-edge. Small sized nanocrystals adopt the rocksalt instead of the wurtzite structure because the former fits better in the MgO matrix and results in lower interface energies. A better understanding of these structural changes and optical properties is obtained from ab-initio total energy calculations on wurtzite, zincblende and rocksalt CdSe using the VASP pseudopotential code. The calculated electronic band structures are compared of zincblende CdSe, a direct band-gap semiconductor, and rocksalt CdSe, which has an indirect optical band-gap.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 848: Symposium FF – Solid-State Chemistry of Inorganic Materials V , 2004 , FF9.27
Copyright
Copyright © Materials Research Society 2005

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