Fig. 5: State-resolved inverse participation ratio, density of states (DOS) and potential energy surfaces as a function of time.
From: Spin relaxation of electron and hole polarons in ambipolar conjugated polymers
a, b 2D histograms correlating the delocalization of the valence band and conduction band states, respectively, quantified by binning the inverse participation ratio IPRi of the adiabatic states (eq. (10)) versus their energies. The states become denser moving from dark blue, to green, to yellow regions. The color bar indicates the states count in a given bin. Vertical dashed red lines indicate the (average) active state energy (see Methods), while the dotted orange and yellow lines indicate the energies of the HOMOs and LUMOs of DPPT (ϵDPPT) and TT (ϵTT) units found from periodic DFT calculations at 0 K. c, d The DOS of conduction and valence band states of the system, respectively. DOS and state-resolved IPRs (IPRi) are computed from Hamiltonians extracted from 10 surface hopping trajectories carried out at 300 K (including the effect of thermal disorder). Vertical lines continue from the upper panels (e) and (f) The time-evolution of the active state (red) and the corresponding full eigenspectrum along a representative trajectory for the polymer system in the case of electrons and holes.
