Electronic and optical properties of neutral and charged MEH-PPV

The electronic structure and optical properties of neutral and charged MEH-PPV are investigated with quantum chemical methods as well as 2D and 3D real space analysis methods. The results show that the transition dipole moments between the neutral and charged MEH-PPV are significant different. The electron–hole pairs on the excitation are also different between the neutral and charged ones. The charge difference densities reveal that the extra charge for the charged MEH-PPV smears out the end parts. The theoretical results reveal the nature of the intramolecular charge transfer on the excitation for the neutral and charged MEH-PPV.