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Journal ArticleDOI

Unification of trap-limited electron transport in semiconducting polymers

TLDR
It is observed for this materials class that electron transport is limited by traps that exhibit a gaussian energy distribution in the bandgap, which indicates that the electron traps have a common origin that, it is suggested, is most likely related to hydrated oxygen complexes.
Abstract
Electron transport in semiconducting polymers is usually inferior to hole transport, which is ascribed to charge trapping on isolated defect sites situated within the energy bandgap. However, a general understanding of the origin of these omnipresent charge traps, as well as their energetic position, distribution and concentration, is lacking. Here we investigate electron transport in a wide range of semiconducting polymers by current-voltage measurements of single-carrier devices. We observe for this materials class that electron transport is limited by traps that exhibit a Gaussian energy distribution in the bandgap. Remarkably, the electron-trap distribution is identical for all polymers considered: the number of traps amounts to 3 × 1023 traps per m3 centred at an energy of ∼3.6 eV below the vacuum level, with a typical distribution width of ∼0.1 eV. This indicates that the electron traps have a common origin that, we suggest, is most likely related to hydrated oxygen complexes. A consequence of this finding is that the trap-limited electron current can be predicted for any polymer. © 2012 Macmillan Publishers Limited. All rights reserved.

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Charge carrier recombination in organic solar cells

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Controlling Molecular Doping in Organic Semiconductors

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References
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Book

CRC Handbook of Chemistry and Physics

TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
Journal ArticleDOI

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI

COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

TL;DR: In this paper, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple expressions for the screening energy and its analytic gradient with respect to the solute coordinates.
Journal ArticleDOI

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

TL;DR: In this paper, a new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented, which allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations: the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are considered.
Journal ArticleDOI

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

TL;DR: The conductor‐like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo.
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