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We investigate the role of intra-molecular conformational disorder andinter-molecular electronic interactions on the electronic structure of disorderclusters of poly-p-phenylene vinylene (PPV) oligomers. Classical moleculardynamics is used to determine probable molecular geometries, andfirst-principle density functional theory (DFT) calculations are used todetermine electronic structure. Intra-molecular and inter-molecular effects aredisentangled by contrasting results for densely packed oligomer clusters withthose for ensembles of isolated oligomers with the same intra-moleculargeometries. We find that electron trap states are induced primarily byintra-molecular configuration disorder, while the hole trap states aregenerated primarily from inter-molecular electronic interactions.

Effect of Intra-molecular Disorder and Inter-molecular Electronic Interactions on the Electronic Structure of Poly-p-Phenylene Vinylene (PPV)