Microscopic picture of molecular double doping

Double doping, in which a single dopant molecule induces two charge carriers in an organic semiconductor (OSC), was recently experimentally observed and promises to enhance the efficiency of molecular doping. Here we present a theoretical investigation of p-type molecular double doping in a CN6-CP:bithiophene–thienothiophene OSC system. Our analysis is based on density functional theory (DFT) calculations for the electronic ground state. In a molecular complex with two OSC oligomers and one CN6-CP dopant molecule we explicitly demonstrate double integer charge transfer and find formation of two individual polarons on the OSC molecules and a di-anion dopant molecule. We show that the vibrational modes and related infrared absorption spectrum of this complex can be traced back to those of the charged dopant and OSC molecules in their isolated forms. The near-infrared optical absorption spectrum calculated by time-dependent DFT shows both features of typical intra-molecular polaron excitations and weak inter-molecular charge transfer excitations associated with the doping-induced polaron states.

Intracluster proton transfer in protonated benzonitrile–(H2O)n≤6 nanoclusters: hydrated hydronium core for n ≥ 2

Infrared spectroscopy and density functional theory calculations of protonated benzonitrile–(H2O)n clusters reveal proton transfer to solvent for n ≥ 2 and the drastic effects of the aromatic dopant molecule on the network of H+(H2O)n+1.

Large dopant dependence of the current limiting properties of intrinsic conducting polymer surge protection devices

Significantly improved intrinsic conducting polymer surge protection devices through judicious choice of the dopant molecule.

Simple and highly efficient chiral dopant molecules possessing both rod- and arch-like units

A simple chiral dopant molecule, (R)-1, possessing both rod- and arch-like units was prepared. It showed extremely large helical twisting powers (+123 to +228 μm−1) with P-helicity in nematic liquid crystal phases.

Dopant Pairing in a Molecular Semiconductor

Recent doping experiments in n-type perylene diimide (PPEEB) semiconducting thin films showed an unexpected quadratic dependence of electrical conductivity upon dopant molecule concentration. We propose that singly-ionized dopant pairs outnumber ionized unpaired dopants and dominate conductivity. Random association into dopant pairs during spin coating then explains the quadratic dependence. Classical calculations confirm that dopant pairing reduces the binding energy of the easiest-to-ionize electron. Our model agrees with the measured conductivity activation energy and magnitude, assuming typical electron mobility in the crystal. The random distribution of dopants implies their distribution cannot equilibrate during the spincoating process.