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Chemical modifications such as changing the position of heteroatom, introducing different substituents and π-conjugated cores are powerful molecular design tools to modulate their optical and electrochemical performance. In this context, in-depth density functional theory investigations on the geometries, frontier molecular orbitals, reorganization energies, transfer integrals, anisotropic mobilities...
When the oligothiophene is substituted by dicyanovinyl (DCV) or tricyanovinyl (TCV) group, how does its transport property change? Here, we will mainly focus on exploring the influence on charge transport properties of introducing a strong electron-withdrawing DCV/TCV group to the thiophene units within Marcus–Levich–Jortner formalism at the level of density functional theory. The results show that...
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