Poly(p-phenylene vinylene) as active layer in light-emitting diodes: a theoretical investigation of the effects of derivatization

In this work, we investigate the way the geometric, electronic and optical properties of para-phenylene vinylene oligomers are affected upon derivatization, either by introducing π-donor and/or π-acceptor substituents along the chain or by incorporating nitrogen atoms within the conjugated backbone. We show that the results of our quantum-chemical calculations are relevant in the context of the use of the corresponding polymers in light-emitting diodes.