| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1862555 | Physics Letters A | 2012 | 5 Pages |
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.
► Detailed studies of the stability of polarons within the Holstein–Peierls model. ► Range of parameters that are relevant for molecular crystals. ► The boundary between stable polarons and the band regime is identified. ► Two types of polaron solutions are found.
