Temperature dependence of the optical response: Application to bulk GaAs using first-principles molecular dynamics simulations

Z. A. Ibrahim, A. I. Shkrebtii, M. J. G. Lee, K. Vynck, T. Teatro, W. Richter, T. Trepk, and T. Zettler

Phys. Rev. B 77, 125218 – Published 28 March 2008

Abstract

We present an approach that takes into account lattice dynamical effects in calculating the optical response of semiconductors by averaging over several perturbed configurations of a supercell extracted from molecular dynamic simulations. The validity of this approach is confirmed by comparing our results for the dielectric function of bulk GaAs in the range of $0 - 700 K$ with our and other highly accurate ellipsometry measurements. The results of our approach resolve the serious discrepancy in energy and line shape between the latest optical models, all of which neglect lattice dynamics, and experiment.

Received 30 November 2007

DOI:https://doi.org/10.1103/PhysRevB.77.125218

Authors & Affiliations

Z. A. Ibrahim¹, A. I. Shkrebtii^1,*, M. J. G. Lee², K. Vynck^2,3, T. Teatro¹, W. Richter^4,5, T. Trepk^4,6, and T. Zettler⁶

¹Faculty of Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, Ontario, Canada L1H 7K4
²Department of Physics, University of Toronto, 60 St. George Street, Toronto, Ontario, Canada M5S 1A7
³Groupe d'Etude des Semiconducteurs, UMR 5650 CNRS-Université Montpellier II, CC074, 34095 Montpellier, France
⁴Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstrasse 36, 10623 Berlin, Germany
⁵Dipartimento di Fisica, Università di Roma Tor Vergata, Rome 00133, Italy
⁶LayTec GmbH, Helmholtzstrasse 13-14, 10587 Berlin, Germany

^*Corresponding author: anatoli.chkrebtii@uoit.ca

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Issue

Vol. 77, Iss. 12 — 15 March 2008

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