Issue 13, 2025

Optically active vibrations of extrinsic iron defects in zinc oxide

Abstract

In the paper, using Fe3+ ions in a non-centrosymmetric ZnO lattice as an example, we present a theoretical study of impurity-induced vibrations. The modeling was carried out within the framework of density functional theory using the generalized gradient approximation and the potential-based method. The C3v lattice distortions around a trivalent impurity were computed. Independent calculation methods give similar results, which indicates their reliability. We calculated local symmetrized phonon densities of states in Fe-doped ZnO and determined the frequencies of the impurity vibrations of different symmetry types induced by charged Fe ions. The results of lattice-dynamic calculations were used to interpret the structure of the phonon sideband that accompanies the zero-phonon line in the polarized emission spectra associated with intracenter transitions of Fe3+. We believe that the approach used allows us to objectively evaluate the contribution of charged impurities with a weak electron–phonon coupling and surrounding ions to the formation of the main peaks observed in the vibronic spectrum of crystals.

Graphical abstract: Optically active vibrations of extrinsic iron defects in zinc oxide

Article information

Article type
Paper
Submitted
06 Feb 2025
Accepted
07 Mar 2025
First published
12 Mar 2025

Phys. Chem. Chem. Phys., 2025,27, 6724-6729

Optically active vibrations of extrinsic iron defects in zinc oxide

A. N. Kislov and A. F. Zatsepin, Phys. Chem. Chem. Phys., 2025, 27, 6724 DOI: 10.1039/D5CP00477B

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