Multi-scale Charge Ltd

Charge Transport in Semiconductors with Multiscale Conformational ...

In partially ordered organic semiconductors, the characteristic times of nuclear motion are comparable to the dynamics of charge carriers. It is impossible to describe the charge transport models using either static disorder or the average temperature electronic Hamiltonians. We construct a model Hamiltonian which allows the study of charge transport when the carrier dynamics and nuclear are not easily separable. Running time nanosecond molecular dynamics of a columnar mesophase of a liquid crystal discotic and evaluate electronic couplings, we identify the realistic parameters of the Hamiltonian.All modes which are coupled to the dynamics of electrons can be described in the model Hamiltonian by a limited number of Langevin oscillators. This method can be applied to systems with two slow movements (nanoseconds) and fast (hundreds of femtoseconds) nuclear, ie problems with both dynamic and static.

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