DFT study of defects in persistent luminescence materials

• Grant number: 19/01431-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2019
• End date: July 31, 2019
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
• Principal Investigator: Lucas Carvalho Veloso Rodrigues
• Grantee: Artur Aldi
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Several properties of crystalline solids are determined by the presence of defects the structures, since the number of imperfections and its characteristics are responsible for resultant properties of the material. One of these properties is persistent luminescence. The explanation on how a material exhibits this kind of luminescence (and its efficiency) creates the necessity of studying which defects are present in its structure and its concentrations. In this regard, computational simulations are of great use because they permit the study on the effect of individual defects. This allows a more detailed analysis of imperfections in materials, the correlations involved in it and even opens the way for elucidating persistent luminescence mechanisms. In the literature of persistent luminescence, studies on cadmium metassilicate are scarce when compared to other lattices, which are usually doped with Eu2+ ions, even though its properties are of great interest, as it is capable of emitting light in almost the entire visible spectrum, depending on its dopants. This project aims to execute DFT calculations to study intrinsic and extrinsic defects of the cadmium metassilicate, to expand knowledge over the nature of defects and its relation to persistent luminescence properties, which is of interest not only for designing new materials but also to understand the persistent luminescence phenomenon itself.