In-silico Molecular Modeling of Low Band Gap Intrinsically Conducting Copolymers

摘要

Background: Over the last four decades, tremendous growth has been witnessedin the field of electrically conducting polymers. A great deal of theoretical and empirical effortshave been made to achieve multifunctional conducting polymeric structures. However,the major challenge in this field is achieving the minimum band gap value which governsvarious electronic and optoelectronic properties of the structure.Objective: Artificial optimization viz., metaheuristic algorithms have been clubbed with thepolymer problem to investigate the electronic properties of copolymers.Method: Band structures of different homopolymers obtained from ab-initioHartree-Fock crystal orbital method have been used as input to obtain the electronic propertiesof copolymers using genetic algorithm, ant colony optimization and particle swarmoptimization.Result: Nature-based computing methods employed for tailoring intrinsically conductingcopolymers correspond to optimal electronic properties.Conclusion: This computational cloning approach provides a cost-effective and potentpassage for taking forward optimized theoretical solutions to synthetic environment.