Big data in computational materials science: applications in hybrid perovskites

• Grant number: 16/15975-5
• Support Opportunities: Scholarships abroad - Research
• Start date: January 01, 2017
• End date: December 31, 2017
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Gustavo Martini Dalpian
• Host Investigator: Alex Zunger
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Institution abroad: University of Colorado Boulder, United States

Abstract

Computer simulations are a powerful way to design new materials. Computer simulations can be used to predict new materials with specific properties or to explain new phenomena observed in the laboratory. This area had an enormous advance in the last decades, recently reaching its maturity. This advance opened new frontiers in the field, and one of these is the treatment of huge quantities of data. We've reached the moment when Computational Materials science reach big data. Nowadays there are no groups in Brazil focusing in this development yet, although the international community is advancing in this direction. The objective of this project is to develop a sabbatical project in one of the world leaders in computational materials science. The foreign group is leaded by Dr. Alex Zunger, one of the most influent physicists in the world. By this project the researcher will be in cotact with the 'state of the art' in the area and, when returning to Brazil, will be able to continue in this field. In a more specific way, we will focus on a class of materials known as 'hybrid perovskites' of AMX3 type. We will make a wide search for candidates for this type of materials, searching for optimal properties (optical gap, thermodynamic stability) according to the organic molecule (A) , the halogen atom (X) and the metalloid atom (M). Besides this, we will also develop a wide study about defects in these materials. (AU)