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

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 oC and 1100 oC. 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.

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Acknowledgments

This work benefited from allocation of supercomputer time at SARA (Amsterdam), with financial support from Stichting Nationale Computerfaciliteiten NCF/NWO. We acknowledge useful discussions with Dr. G.A. de Wijs on VASP calculations.

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Correspondence to S.W.H. Eijt.

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Eijt, S., van Huis, M., Mijnarends, P. et al. Structural Stability and Optical Properties of hexagonal and cubic CdSe Nanocrystals synthesized in MgO. MRS Online Proceedings Library 848, 435–440 (2004). https://doi.org/10.1557/PROC-848-FF9.27

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