In-silico investigation of optical and electronic properties of heterocyclic conjugated polymers

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Heterocyclic conjugated polymers are potential candidates for a number of organic devices, including OLEDs, OFETs and OPVs, owing to their interesting optical, electronic and electrochemical properties. In order to improve efficiency and stability of these devices, many theoretical/computational studies have been carried out to explore varieties of conjugated polymers and to gain an understanding of their properties. This dissertation begins with the study of optoelectronic and charge transport properties of thiophene azomethine–pyrrole-based oligomers, which points out that few of these azomethines are suitable for applications such as light absorption, hole injection and hole transport in organic devices. Our study on the stabilities and optoelectronic properties of different conformers of π-spaced heterocyclic oligomers shows that helical conformers of vinylene-linked systems are the most stable conformers, and their properties are quite different than their respective linear conformers.
Supervisor: Aditya N. Panda