Linear-Response Theory of the Electron Mobility in Molecular Crystals

Gosar, P.; Choi, Sang‐Il

doi:10.1103/physrev.150.529

Cited by 97 publications

(62 citation statements)

References 16 publications

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“…hich the highest bandules are found to form 4 ; although this dis- 18,19] a major feature is ort molecular axes. In displacements are so teract weakly, in spite (see Fig.…”

Section: A Paradigmatic Modelmentioning

confidence: 97%

“…The short-axis and long-axis disn are also indicated. Low-frequency inter-molecular modes.-The coupling to inter-molecular vibrations -sometimes called the Peierls-or Su-Schrieffer-Heeger-type interactionwas considered already in the early days of organic semiconductors [5,16,17,18,19], and revived later with the advent of organic field-effect transistors [10]. It is however only recently that it has become a cornerstone in the understanding charge transport in organic semiconductors.…”

Section: A Paradigmatic Modelmentioning

confidence: 99%

“…The semi-classical transport theory was generalized to the large scattering case by Gosar and Choi [18] and later by Sumi, [74] based on the Kubo formula for the electrical conductivity. [75,69] These authors observed that, even remaining in the spirit of semi-classical transport which neglects quantum localization effects altogether (see below and Sec.…”

Section: Fully Incoherent Limitmentioning

confidence: 99%

“…The spectral function becomes a local quantity, signalling the loss of coherence between different molecular sites. It can be easily shown that it tends to a gaussian of variance s 2 = 4λJk B T itself [18,74] …”

Section: Fully Incoherent Limitmentioning

confidence: 99%

“…-The ideas presented above constitute the basis of the transient localization scenario for charge transport in organics. Starting from the pioneering works on a paradigmatic microscopic model that captures the essential aspects of the phenomenon, [5,16,17,18,19] a number of recent theoretical works have analyzed the problem by applying different numerical, analytical and phenomenological approaches. As a result of these recent studies, both a solid theoretical framework and a more transparent physical picture of the charge transport mechanism are now emerging.…”

Section: Introductionmentioning

confidence: 99%

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The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

Fratini

Mayou

Ciuchi

2016

Adv Funct Materials

339

452

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Charge transport in crystalline organic semiconductors is intrinsically limited by the presence of large thermal molecular motions, which are a direct consequence of the weak van der Waals inter-molecular interactions. These lead to an original regime of transport called transient localization, sharing features of both localized and itinerant electron systems. After a brief review of experimental observations that pose a challenge to the theory, we concentrate on a commonly studied model which describes the interaction of the charge carriers with inter-molecular vibrations. We present different theoretical approaches that have been applied to the problem in the past, and then turn to more modern approaches that are able to capture the key microscopic phenomenon at the origin of the puzzling experimental observations, i.e. the quantum localization of the electronic wavefuntion at timescales shorter than the typical molecular motions. We describe in particular a relaxation time approximation which clarifies how the transient localization due to dynamical molecular motions relates to the Anderson localization realized for static disorder, and allows us to devise strategies to improve the mobility of actual compounds. The relevance of the transient localization scenario to other classes of systems is briefly discussed.

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“…hich the highest bandules are found to form 4 ; although this dis- 18,19] a major feature is ort molecular axes. In displacements are so teract weakly, in spite (see Fig.…”

Section: A Paradigmatic Modelmentioning

confidence: 97%

Section: A Paradigmatic Modelmentioning

confidence: 99%

Section: Fully Incoherent Limitmentioning

confidence: 99%

Section: Fully Incoherent Limitmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

Fratini

Mayou

Ciuchi

2016

Adv Funct Materials

339

452

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Small polaron model of the electron motion in organic molecular crystals

Vilfan

1973

Physica Status Solidi (b)

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The electron mobility in organic molecular crystals, in particular in anthracene, is calculated applying the small polaron model. The fluctuations of the electron polarization energy are considered as the electron-phonon interaction. The mobility is calculated in two ways, in the first the electron-hole correlation is neglected. It is shown that the effect of the electron-hole correlation is to increase the mobility by about SOO/b. The calculated and experimental mobility values are compared.Es wird die Beweglichkeit der Elektronen in organischen Molekulkristallen, besonders in Anthrazen, unter Anwendung des Modells kleiner Polaronen berechnet. Als Elektron-Phonon-Wechselwirkung werden die Fluktuationen der Elektronenpolarisationsenergie betrachtet. Die Beweglichkeit wird auf zwei Weisen berechnet, zuerst unter Vernachlassigung, dann unter Beriicksichtigung der Elektron-Loch-Korrelation. Es ergibt sich, dal3 die Elektron-Loch-Korrelation die Beweglichkeit urn etwa 80% erhoht. Die errechneten und gemessenen Beweglichkeitskomponenten werden verglichen.

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On the electron‐intramolecular vibration coupling in aromatic molecular crystals

Vilfan

1976

Physica Status Solidi (b)

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The lattice vibrations in organic molecular crystals can be reasonably well separated into intramolecular and intermolecular vibrations. The electron-intermolecular vibration coupling and its relation to the charge-carrier mobility has been considered by Gosar and Choi (1) and in more detail by Vilfan (2). On the other hand, the influence of the linear electron-intramolecular vibration coupling on the charge-carrier transport has been treated only superficially. Usually an adjustable vibrational overlap factor has been introduced (3, 4) in order to match experimental and theoretical charge-carrier mobilities. Quadratic electron-intramolecular vibration coupling has been considered by Munn and Siebrand (5 t o 7).In this paper the electron-intramolecular vibration coupling constants are deduced from the S exciton-phonon coupling constants, taken from spectral intensities.Using these coupling constants it is shown that the adiabatic regime is valid for the linear electron-intramolecular vibration coupling. The charge-carrier damping is evaluated and it is shown that intermolecular rather than intramolecular vibrations a r e responsible for the observed charge-carrier mobilities in aromatic molecular crystals. 1The potential describing the coupling of an electron with intramolecular vibrations is ~= C t l i w c . cc a a .P P l i P P Z P P i i P P i P Here, the p-th internal vibrational mode. The quadratic electron-phonon coupling constant is given by the change in vibrational frequency Aw after ionization of the molecule.

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Linear-Response Theory of the Electron Mobility in Molecular Crystals

Cited by 97 publications

References 16 publications

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

Small polaron model of the electron motion in organic molecular crystals

On the electron‐intramolecular vibration coupling in aromatic molecular crystals

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