Theoretical studies of conducting polymers: a mini review

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.

Automated summary

This short review article discusses the computational studies conducted on conducting polymers such as polyacetylene, polyaniline, polypyrrole, and others to predict their electronic, optoelectronic, and structural properties. The article elaborates on the studies using semi-empirical methods and density functional theory (DFT). It also highlights the latest research on sensing applications, which can be beneficial for researchers in this field. The conclusion section analyzes the significance of theoretical parameters in predicting the properties of conducting polymers for designing electronic, electrochemical, and sensing devices.