High Level Ab Initio Calculations of the Optical Gap of Small Silicon Quantum Dots

C. S. Garoufalis, Aristides D. Zdetsis, and Stefan Grimme
Phys. Rev. Lett. 87, 276402 – Published 12 December 2001
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Abstract

Using state of the art time-dependent density functional theory and multireference second-order perturbation theory, we have accurately calculated (within 0.3 eV) in real space the optical gap of small silicon quantum dots, with diameters up to 25 Å. Our results, which support the quantum confinement hypothesis, are in excellent agreement with recent and earlier experimental data on oxygen-free samples and the conclusions of Wilcoxon et al. [Phys. Rev. B 60, 2704 (1999)]. We have found that the diameter of the smallest dot, which could emit photoluminescence in the visible region of the spectrum, is around 22 Å. Our work can resolve existing controversies and bridge diverse experimental and theoretical results.

  • Received 30 April 2001

DOI:https://doi.org/10.1103/PhysRevLett.87.276402

©2001 American Physical Society

Authors & Affiliations

C. S. Garoufalis and Aristides D. Zdetsis*

  • Department of Physics, University of Patras, 26500 Patras, Greece

Stefan Grimme

  • Organisch-Chemisches Institut, Westfälische Wilhelms Universität, Corrensstraße 40, D-48149 Münster, Germany

  • *Electronic address: zdetsis@upatras.gr

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Vol. 87, Iss. 27 — 31 December 2001

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