Abstract
Conducting polymers are advantageous over traditional inorganic materials in terms of better environmental stability, tunable electrical characteristics, excellent optical and mechanical properties etc. Copolymerization is a preferred common process to modify material properties amongst the diverse accessible synthetic approaches. The present study reports copolymerization synthesis and determination of stability and electronic properties of chosen monomers and their copolymer using density functional theory (DFT)-based approach for n-vinyl carbazole (NVK) and the mono-substituted thiophene bearing a methoxy group at the third position of the thiophene ring (3-MeOTH). On comparison with the monomers, the copolymer of n-vinylcarbazole and 3-methoxythiophene (NVK-3-MeOTH) reveals enhanced stability, with reduced HOMO-LUMO gap, energy gap (Eg) in chloroform media, as well as variation in density of state (DOS) profile. Further, decrements in total energy, ionisation potential, electron affinity, and dipole moment are observed due to copolymerization.
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