Electronic structure calculations applied to the study of chemical sensors based on conjugated polymers: polythiophene derivatives

• Grant number: 15/00299-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: May 01, 2015
• End date: October 31, 2016
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Augusto Batagin Neto
• Grantee: Marcos Geovanni de Souza Pinheiro
• Host Institution: Universidade Estadual Paulista (UNESP). Campus Experimental de Itapeva. Itapeva , SP, Brazil

Abstract

Organic polymeric materials have shown to be promising materials for the manufacture of chemical sensors mainly due to their high versatility of synthesis and relative low cost. For a better understanding of the sensory characteristics of these materials and aiming to propose possible derivatives with improved properties, in this project we propose to evaluate adsorption processes of different gaseous compounds on the surface of polymeric derivatives by electronic structure calculations. In particular, we are interested in the study of polythiophene derivatives. In general, we intend to identify structural and electronic characteristics which allow obtaining chemical sensors with improved sensitivity and selectivity.