A Theoretical Study of Crystallochromy. Quantum Interference Effects in the Spectra of Perylene Pigments

Kazmaier, Peter M.; Hoffmann, Roald

doi:10.1021/ja00100a038

Cited by 347 publications

(386 citation statements)

References 1 publication

Supporting

Mentioning

368

Contrasting

Order By: Relevance

“…Probably, this is due to the complex nodal structure of the lowest unoccupied molecular orbital ͑LUMO͒ of TCNQ 5 perpendicular to the molecular plane, which was neglected in the above qualitative consideration but can modulate the otherwise slowly varying functional behavior of ͉t͉ in an oscillating manner causing one or several minima. 15 In any case, one can induce from the above that ͑i͒ a molecular surface relaxation with d and l values in a realistic parameter regime can indeed be responsible for the enhanced experimental band widths and ͑ii͒ that a sizable increase in the tilt angles by ϳ20°would be necessary. We add that it was briefly noted in the context of recent GGA calculations that a structural optimization for the outer molecular layer keeping the others fixed found changes in the molecule inclination angles though with minor consequences for the electronic dispersions along b.…”

Section: Structural and Electronic Properties Of Tetrathiafulvalmentioning

confidence: 97%

Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study

et al. 2007

View full text Add to dashboard Cite

We have performed angle-dependent near-edge x-ray absorption fine structure measurements in the Auger electron yield mode on the correlated quasi-one-dimensional organic conductor tetrathiafulvalenetetracyanoquinodimethane ͑TTF-TCNQ͒ in order to determine the orientation of the molecules in the topmost surface layer. We find that the tilt angles of the molecules with respect to the one-dimensional axis are essentially the same as in the bulk. Thus, we can rule out surface relaxation as the origin of the renormalized band widths which were inferred from the analysis of photoemission data within the one-dimensional Hubbard model. Thereby, recent theoretical results are corroborated which invoke long-range Coulomb repulsion as alternative explanation to understand the spectral dispersions of TTF-TCNQ quantitatively within an extended Hubbard model.

show abstract

Section: Structural and Electronic Properties Of Tetrathiafulvalmentioning

confidence: 97%

Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study

et al. 2007

View full text Add to dashboard Cite

show abstract

“…The influence on colour crystal of the type of crystal packing was investigated by Kazmaier et al 39 for various PDIs with different substituents at the imide N positions. They observed that small changes in the substituents lead to large changes in the colour of the crystals.…”

Section: 36-38 90mentioning

confidence: 99%

Improved performance of perylenediimide-based lasers

et al. 2013

View full text Add to dashboard Cite

The aim of this work was to improve the laser performance, in terms of threshold and operational lifetime, of lasers based on polymer films doped with perylenediimide (PDI) derivatives as active media. For such purpose, we first investigated the amplified spontaneous emission (ASE) properties of perylene orange (PDI-O), when doped into polystyrene (PS) films. Lower ASE thresholds and larger photostabilities than those of similar films containing another PDI derivative (PDI-C6), recently reported in the literature, have been measured. Results have been interpreted in terms of the photoluminescence efficiency of the films, which depends on the type of 10 molecular arrangement, inferred with the help of nuclear magnetic resonance experiments. We also show that PS films have a better ASE performance, i.e. lower thresholds and larger photostabilities, than those based on poly(methyl methacrylate), which was recently highlighted as one of the best matrixes for PDI-O. Finally, a 1D second-order distributed feedaback laser using PS doped with PDI-O, was fabricated and characterized. This device has shown a threshold significantly lower (by around one order of magnitude) than that of a similar laser based on PDI-C6-doped PS.15

show abstract

“…It is well known that the electron and hole bandwidths, as well as the optical bandgap in perylene dyes, are very sensitive to sub-Å shifts ("slips") in the relative orientations of neighboring molecules, leading to the remarkable range of colors displayed by such dyes in the crystalline phase. This effect, known as crystallochromy [9][10][11][12][13] , is attributed to the changing registry of the frontier molecular orbitals of nearest neighbor molecules. Small changes in the slip-stacking distance are also thought to play a strong role in the efficiency of singlet exciton fission.…”

Section: Introductionmentioning

confidence: 99%

Exciton mobility control throughsub−Åpacking modifications in molecular crystals

et al. 2015

View full text Add to dashboard Cite

Exciton mobility in π-stacks of organic chromophores is shown to be highly sensitive to the interference between long-range Coulomb coupling and a short-range coupling due to wave function overlap. A destructive interference which leads to a compromised exciton bandwidth can be converted to constructive interference (and an enhanced bandwidth) upon sub-Å transverse displacements between neighboring chromophores. The feasibility of the control scheme is demonstrated theoretically on a derivative of terrylene, where the exciton is essentially immobile despite strong Coulombic coupling. A transverse slip of only 0.5 Å along either the short or long molecular axis boosts the exciton velocity to 4 2 10 × m/sec. Changes in the mobility are correlated to changes in the absorption spectrum, allowing the latter to be used as a screen for high-mobility aggregates.

show abstract

A Theoretical Study of Crystallochromy. Quantum Interference Effects in the Spectra of Perylene Pigments

Cited by 347 publications

References 1 publication

Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study

Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study

Improved performance of perylenediimide-based lasers

Exciton mobility control throughsub−Åpacking modifications in molecular crystals

Contact Info

Product

Resources

About