Abstract
A semi-empirical Peierls–Holstein model is applied to studies of the stability of polarons in two-dimensional molecular crystal systems. Calculations for a broad range of intra- and inter-molecular parameters within this model were performed in order to obtain detailed knowledge concerning the stability of the polaron solution with respect to a rigid lattice band solution. For realistic values of the parameters the polaron solution is stable with a polaron energy in the range 50–100 meV. A metastable polaron solution is also identified. The polarons that result from our model are highly localized and it is questionable if adiabatic polaron transport can occur in the system.
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