Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations

摘要: The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate gaps, we utilize hybrid functionals with fully periodic boundary conditions understand the effect chemical functionalization on these materials. use predictive first-principles calculations coupled simple arguments highlights critical role that aromaticity plays obtaining low gap polymer. Contrary some approaches which erroneously attempt lower by increasing polymer backbone, show being aromatic (or quinoidal) itself does not insure gap. Rather, an iterative approach destabilizes ground state parent towards \leftrightarrow quinoidal level-crossing potential energy surface is more effective way lowering conjugated systems. Our results highlight guided rational intuition for designing photovoltaic