Dynamics of self-localized excitations in a polyacene chain
Physics, Hebei Normal University, 050016 Shijiazhuang, China
2 Department of Physics, Fudan University, 200433 Shanghai, China
Corresponding author: a email@example.com
Published online: 18 January 2005
Dynamical formation processes of self-localized excitations induced by charge injection or photoexcitations in a polyacene chain are investigated by a nonadiabatic dynamic method. The polyacene chain is treated as two alternatively coupled polyacetylene chains. The initial lattice configuration is taken as the pristine polyacene chain. It contains an interchain-coupled neutral soliton as a consequence of odd-number sites in each of the two chains. The nonadiabatic dynamical processes are carefully investigated in the following physical cases: (1) electron injection; (2) electron transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO); (3) electron transition from HOMO to the localized soliton level, and (4) electron-hole pair excited at the continuum absorbtion edge for light polarized parallel to the chain. It is interestingly found that the centers of the electron and the hole excited by light polarized parallel to the chain are separated. Therefore, the photogenerated charge carriers should be favorable in polyacene, which is remarkably different from those found in a single polyacetylene chain.
PACS: 71.38.Ht – Self-trapped or small polarons / 71.35.Aa – Frenkel excitons and self-trapped excitons / 71.38.-k – Polarons and electron-phonon interactions
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004