Theoretical studies of conducting polymers: a mini review

Abstract

The present short review discusses the computational studies carried out on polyacetylene (PAc), polyaniline (PANI), polypyrrole (PPy), and other conducting polymers for predicting their electronic, optoelectronic and structural properties. Studies from semi-empirical methods to density functional theory (DFT) have been elaborated. The latest studies pertaining to sensing application have also been highlighted which can benefit the researchers working in this area. The future prospects given in the conclusion section analyze the significance of theoretical parameters in predicting the properties of conducting polymers for designing electronic, electrochemical, as well as sensing devices.