Interplay of shape, interface structure, and electrostatic fields of ionic nanodots embedded in a polar semiconductor matrix

R. Leitsmann and F. Bechstedt
Phys. Rev. B 78, 205324 – Published 21 November 2008

Abstract

The structural, electrostatic, and electronic properties of PbTe nanocrystals (NCs) embedded in a CdTe matrix are investigated using an ab initio pseudopotential method and a repeated supercell approximation. The calculated dot-matrix interface geometries are in excellent agreement with the plane PbTe/CdTe interfaces. The constructed rhombo-cubo-octahedron shape of the NCs corresponds to the equilibrium crystal shape and transmission-microscopy observations. We demonstrate that polar interfaces with either cation or anion termination appear predominantly in one-half space with [111] or [1¯1¯1¯] orientation. This leads to the occurrence of a macroscopic electrostatic field, which superimposes that of the atoms. As a consequence an internal quantum-confined Stark effect is predicted. Its influence on the electronic states is discussed.

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  • Received 8 August 2008

DOI:https://doi.org/10.1103/PhysRevB.78.205324

©2008 American Physical Society

Authors & Affiliations

R. Leitsmann* and F. Bechstedt

  • European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

  • *roman@ifto.physik.uni-jena.de

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Issue

Vol. 78, Iss. 20 — 15 November 2008

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