Organic polymers find applications in optoelectronic devices such as solar cells, light emitting diodes and lasers. Detailed understanding of charge transfer by polarons and excitonic energy transfer producing singlet and triplet excitations is critical to improve their efficiency. We benchmarked the ability of current functional models to describe the spatial extent of self-trapped neutral and charged excitations for MEH-PPV owing to its superior luminescent properties. Now we focus on distinguishing between two distinct origins leading to localization; spatial localization of the state wavefunction on the undistorted geometry and localization of the wavefunction assured by distorted structure during geometry relaxation. We suggest localization is principally produced by electronic rearrangements and character of the functional. We also observe that different XC functionals place the highest occupied and lowest virtual states at different positions in the energy band diagram based on their ability to predict the extent of localization of these electronic states.

Role of geometric distortion and polarization in localization of electronic excitations in conjugated polymers

243rd National Meeting (2012)

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