Photophysical properties of donor(D)-acceptor(A)-donor(D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices
Nathalia Rosa,
Itamar Borges Jr
Abstract:Fourteen substituted diketopyrrolopyrrole (DPP) molecules in a donor (D)-acceptor (DPP)-donor (D) arrangement were designed. We employed density functional theory (DFT), time-dependent DFT and the ab initio wave function second-order algebraic diagrammatic construction (ADC(2)) methods to investigate theoretically these systems. The aromatic substituents have one, two or three hetero- and non-hetero rings. We comprehensively investigated their optical, electronic and charge transport properties to evaluate pot… Show more
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