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The modulation of bandgap and HOCO/LUCO energies of conjugated polymers by copolymerization or by incorporation of electron withdrawing/releasing groups is studied.The study was conducted by band structure calculation applying density functional theory with generalized gradient approximation.The polymers and copolymers were modeled as 1D infinite system with periodical boundary condition along the molecular direction.It is concluded that the bandgap and HOCO/LUCO energies of conjugated polymers depend on both electron withdrawing/releasing effects and non-bonding interaction between a side group and the conjugated systems.
The modulation of bandgap and HOCO / LUCO energies of conjugated polymers by copolymerization or by incorporation of electron withdrawing / releasing groups is studied. The study was conducted by band structure calculation applying density functional theory with generalized gradient approximation. Polymers and copolymers were modeled as 1D infinite system with periodical boundary condition along the molecular direction. It is concluded that the bandgap and HOCO / LUCO energies of conjugated polymers depend on both electron withdrawal / releasing effects and non-bonding interaction between a side group and the conjugated systems.