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We quantify the degree of disorder in the {pi}-{pi} stacking direction of crystallites of a high performing semicrystalline semiconducting polymer with advanced X-ray lineshape analysis. Using first principles calculations, we obtain the density of states of a system of {pi}-{pi} stacked polymer chains with increasing amounts of paracrystalline disorder. We find that for an aligned film of PBTTT the paracrystalline disorder is 7.3%. This type of disorder induces a tail of trap states with a breadth of ~100 meV as determined through calculation. This finding agrees with previous device modeling and provides physical justification for the mobility edge model.
In this study, we demonstrated experimentally and theoretically that oxygen vacancies are responsible for the charge transport in HfO$_2$. Basing on the model of phonon-assisted tunneling between traps, and assuming that the electron traps are oxygen
Charge migration along DNA molecules has attracted scientific interest for over half a century. Reports on possible high rates of charge transfer between donor and acceptor through the DNA, obtained in the last decade from solution chemistry experime
We determine the electronic density of states for computationally-generated bulk samples of amorphous chalcogenide alloys As$_{x}$Se$_{100-x}$. The samples were generated using a structure-building algorithm reported recently by us ({J. Chem. Phys.}
Microscopic mechanism for the Rashba-type band splitting is examined in detail. We show how asymmetric charge distribution is formed when local orbital angular momentum (OAM) and crystal momentum get interlocked due to surface effects. An electrostat
We probe charge photogeneration and subsequent recombination dynamics in neat regioregular poly(3-hexylthiophene) films over six decades in time by means of time-resolved photoluminescence spectroscopy. Exciton dissociation at 10K occurs extrinsicall