Materials Meets Concepts in Molecule‐Based Electronics

Ortmann, Frank; Radke, K. Sebastian; Günther, Alrun A.; Kasemann, Daniel; Leo, Karl; Cuniberti, Gianaurelio

doi:10.1002/adfm.201402334

Cited by 47 publications

(61 citation statements)

References 202 publications

(304 reference statements)

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“…Their importance for transport in a variety of molecular systems is well known. 74 We increase the frequency of modes above 80 meV by 10% (compare Fig. 6 for strong coupling modes).…”

Section: Influence and Tuning Of Molecular Vibrationsmentioning

confidence: 91%

Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles

et al. 2016

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We study temperature-dependent hole transport in ideal crystal-phase poly(3-hexylthiophene) (P3HT) with ab initio calculations, with the aim of estimating the maximum mobility in the limit of perfect order. To this end, the molecular transfer integrals, phonon frequencies, and electron-phonon coupling constants are obtained from density functional theory (DFT). This allows the determination of transport properties without fit parameters. The strong coupling between charge carriers and vibrations leads to strong scattering and polaronic effects that impact carrier transport. By providing an intrinsic mobility limit to ideal P3HT crystals, this work allows identification of the impact of disorder on the temperature-dependent transport in real samples. A detailed analysis of the transport-relevant phonon modes is provided that gives microscopic insight into the polaron effects and hints toward mobility optimization strategies.

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“…Their importance for transport in a variety of molecular systems is well known. 74 We increase the frequency of modes above 80 meV by 10% (compare Fig. 6 for strong coupling modes).…”

Section: Influence and Tuning Of Molecular Vibrationsmentioning

confidence: 91%

Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles

et al. 2016

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“…Detailed theoretical descriptions can be found in several reviews [5][6][7][8][9]. According to general microscopic models, total mobility can be expressed as the sum of two contributions, i.e., (i) coherent conduction that dominates band transport at low temperatures and (ii) incoherent conduction that becomes dominant by charge hopping at high temperatures.…”

Section: Introductionmentioning

confidence: 99%

Photoelectron spectroscopy on the charge reorganization energy and small polaron binding energy of molecular film

Kera

Ueno

2015

Journal of Electron Spectroscopy and Related Phenomena

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a b s t r a c tUnderstanding of electron-phonon coupling as well as intermolecular interaction is required to discuss the mobility of charge carrier in functional molecular solids. This article summarizes recent progress in direct measurements of valence hole-vibration coupling in ultrathin films of organic semiconductors by using ultraviolet photoelectron spectroscopy (UPS). The experimental study of hole-vibration coupling of the highest occupied molecular orbital (HOMO) state in ordered monolayer film by UPS is essential to comprehend hole-hopping transport and small-polaron related transport in organic semiconductors. Only careful measurements can attain the high-resolution spectra and provide key parameters in holetransport dynamics, namely the charge reorganization energy and small polaron binding energy. Analyses methods of the UPS HOMO fine feature and resulting charge reorganization energy and small polaron binding energy are described for pentacene and perfluoropentacene films. Difference between thin-film and gas-phase results is discussed by using newly measured high-quality gas-phase spectra of pentacene. Methodology for achieving high-resolution UPS measurements for molecular films is also described.

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“…39 Realistic modeling of long-range transport through organic materials is extremely complicated, as it requires accurate calculation of intramolecular and intermolecular coupling and must take structural and dynamical disorder into account. 34, [40][41][42][43][44][45][46][47][48][49][50][51][52] Theoretically predicted electron mobilities of idealized materials without disorder are therefore upper bounds for the highest possible mobility and should not be expected to reproduce experimental values. Intramolecular transport through a long, p-conjugated system is coherent band-like as confirmed by increasing conductivity with decreasing temperature.…”

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confidence: 99%

Trends in molecular design strategies for ambient stable n-channel organic field effect transistors

2017

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aIn recent years, organic semiconducting materials have enabled technological innovation in the field of flexible electronics. Substantial optimization and development of new p-conjugated materials has resulted in the demonstration of several practical devices, particularly in displays and photoreceptors.However, applications of organic semiconductors in bipolar junction devices, e.g. rectifiers and inverters, are limited due to an imbalance in charge transport. The performance of p-channel organic semiconducting materials exceeds that of electron transport. In addition, electron transport in p-conjugated materials exhibits poorer atmospheric stability and dispersive transient photocurrents due to extrinsic carrier trapping. Thus development of air stable n-channel conjugated materials is required. New classes of materials with delocalized n-doped states are under development, aiming at improvement of the electron transport properties of organic semiconductors. In this review, we highlight the basic tenets related to the stability of n-channel organic semiconductors, primarily focusing on the thermodynamic stability of anions and summarizing the recent progress in the development of air stable electron transporting organic semiconductors. Molecular design strategies are analysed with theoretical investigations.

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Materials Meets Concepts in Molecule‐Based Electronics

Cited by 47 publications

References 202 publications

Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles

Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles

Photoelectron spectroscopy on the charge reorganization energy and small polaron binding energy of molecular film

Trends in molecular design strategies for ambient stable n-channel organic field effect transistors

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