Shine blue and blue-green photoluminescence in BaZrO3-delta powders: An Ab-initio analysis of structural deformation

摘要

A blue and blue-green photoluminescent emission for BaZrO3-delta powders was measured. A Plane Wave Self-Consistent Field method, based on the density functional theory and the local density approximation, was carried out to rationalize this phenomenon. The theoretical results showed that local defects in the cubic structure, caused by oxygen vacancies, play an important role in the formation of new level energy into the band gap, giving rise to the PL emission. DOS calculation showed that the new levels were linked to the d-orbital of both Ba and Zr atoms. (c) 2015 Elsevier B.V. All rights reserved.