Strong violet-blue light photoluminescence emission at room temperature in SrZrO3: Joint experimental and theoretical study

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Pergamon-Elsevier B.V. Ltd


Ultrafine ordered and disordered SrZrO3 powders were prepared by the polymeric precursor method. The structural evolution from structural disorder to order was monitored by X-ray diffraction and X-ray absorption near-edge spectroscopy. Complex cluster vacancies [ZrO5 center dot V-O(Z)] and [SrOII center dot V-O(Z)] (where V-O(Z) = V-O(X), V-O(center dot) and V-O(center dot center dot)) were proposed for disordered powders. The intense violet-blue light photoluminescence emission measured at room temperature in the disordered powders was attributed to complex cluster vacancies. High-level quantum mechanical calculations within the density functional theory framework were used to interpret the experimental results. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.



density functional theory, perovskites, optical materials, extended X-ray absorption fine structure, order-disorder phenomena

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Acta Materialia. Oxford: Pergamon-Elsevier B.V. Ltd, v. 56, n. 10, p. 2191-2202, 2008.