Structural and vibrational characterization of the organic semiconductor tetracene as a function of pressure and temperature

Pivovar, A. M.; Curtis, Joseph E.; Leão, Juscelino B.; Chesterfield, Reid J.; Frisbie, C. Daniel

doi:10.1016/j.chemphys.2006.01.041

Cited by 21 publications

(32 citation statements)

References 42 publications

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“…Such a change of the molecular arrangement in the optimised DFT-LDA structure is in agreement with the experimental results of Ref. [24], and is also found experimentally and theoretically where other molecules adopt a herringbone structure [43][44][45]. Table S1 in the supplementary information.…”

Section: Optimisation Of Tetracene Structure At Ambient and 280 Mpa Psupporting

confidence: 77%

“…Despite the substantial absolute error in the calculated lattice parameters, DFT-LDA predicts the relative changes upon compression in the volume to be ~2% in good agreement with Ref. [24]. The absolute compressions for a and b are about 20%…”

Section: Methods and Computational Detailssupporting

confidence: 57%

“…The result of compressing the optimised DFT-LDA structure at 280 MPa is shown in Table 1 along with experimental RT data under ambient and 286 MPa hydrostatic pressures reported in Ref. [24] for comparison. Despite the substantial absolute error in the calculated lattice parameters, DFT-LDA predicts the relative changes upon compression in the volume to be ~2% in good agreement with Ref.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

“…For the first time, the complete set of phonon dispersion relations have been presented for tetracene enabling computation of the Figure3. Correspondence between theoretically DFT-LDA calculated and experimentally measured INS phonons' frequencies reported in reference [24] at ambient pressure for tetracene crystal. Parallel and perpendicular refers to the atomic displacement with respect to the molecular plane.…”

Section: Discussionmentioning

confidence: 99%

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A first-principles study of the vibrational properties of crystalline tetracene under pressure

Abdulla

Refson

Friend

et al. 2015

J. Phys.: Condens. Matter

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We present a comprehensive study of the hydrostatic pressure dependence of the vibrational properties of tetracene using periodic density-functional theory (DFT) within the local density approximation (LDA). Despite the lack of van der Waals dispersion forces in LDA we find good agreement with experiment and are able to assess the suitability of this approach for simulating conjugated organic molecular crystals. Starting from the reported Xray structure at ambient pressure and low temperature, optimised structures at ambient pressure and under 280 MPa hydrostatic pressure were obtained and the vibrational properties calculated by the linear response method. We report the complete phonon dispersion relation for tetracene crystal and the Raman and infrared spectra at the centre of the Brillouin zone.The intermolecular modes with low frequencies exhibit high sensitivity to pressure and we report mode-specific Grüneisen parameters as well as an overall Grüneisen parameter γ=2.8.Our results suggest that the experimentally reported improvement of the photocurrent under pressure may be ascribed to an increase in intermolecular interactions as also the dielectric tensor.2

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Section: Optimisation Of Tetracene Structure At Ambient and 280 Mpa Psupporting

confidence: 77%

Section: Methods and Computational Detailssupporting

confidence: 57%

Section: Methods and Computational Detailsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

See 2 more Smart Citations

A first-principles study of the vibrational properties of crystalline tetracene under pressure

Abdulla

Refson

Friend

et al. 2015

J. Phys.: Condens. Matter

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“…[45] Die ¾nderung der Phononenmoden der Acene als Funktion des Drucks wurde ebenfalls genau untersucht. [46] Eine drastische Abnahme der Photoleitfähigkeit von 1, die bei einem Druck von 0.3 GPa einsetzte, geht mit einem druckinduzierten Phasenübergang einher, [47] der auch Raman-spektroskopisch nachgewiesen wurde und ferner in Proben eintrat, die unter 140 K abgekühlt wurden. Für die Tieftemperatur(oder Hochdruck)-Phase von 1 wird eine größere Packungsdichte angenommen als für die Raumtemperaturmodifikation, was für potenzielle Anwendungen wichtig sein könnte.…”

Section: Abgrenzung Des Themasunclassified

Höhere Acene: vielseitige organische Halbleiter

Anthony

2007

Angewandte Chemie

483

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Acene werden wegen ihrer einzigartigen elektronischen Eigenschaften, die auf der Topologie ihrer π‐Systeme beruhen, seit langem untersucht. Berichte über die bemerkenswerten Halbleitereigenschaften höherer Homologe haben in letzter Zeit zu verstärkten Forschungsaktivitäten geführt. Es wurden neue Verfahren zur Synthese, Funktionalisierung und Reinigung sowie zur Herstellung organoelektronischer Bauteile entwickelt. Durch Untersuchungen an hochreinen Acen‐Einkristallen wurden die charakteristischen elektronischen Eigenschaften und Kenngrößen für die Beurteilung von Dünnschichtbauteilen ermittelt. Um die Verarbeitbarkeit in Lösung zu verbessern, wurden neuartige Funktionalisierungsmethoden entwickelt. Die für elektronische Anwendungen erwünschten Eigenschaften nichtfunktionalisierter Acene bleiben bei der Funktionalisierung erhalten. Mit diesen Verfahren wurden kürzlich Derivate höherer Acene als Pentacen, die zuvor kaum zugänglich waren, erhalten, sodass Struktur‐Eigenschafts‐Beziehungen untersucht werden konnten.

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Non‐Local Electron‐Phonon Interaction in Naphthalene Diimide Derivatives, its Experimental Probe and Impact on Charge‐Carrier Mobility

Vener

Parashchuk

Kharlanov

et al. 2021

Adv Elect Materials

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Efficient operation of organic electronic devices requires high charge‐carrier mobilities in their active layers, but only several organic semiconductors show confirmed charge‐carrier mobilities exceeding that of amorphous silicon (≈1 cm2 V−1 s−1). Charge transport in high‐mobility organic semiconductor crystals is considerably hindered by non‐local electron‐phonon interaction (NLEPI) transforming dynamic disorder induced by low‐frequency (LF) vibrations into fluctuations of charge transfer integrals. In this work, using two crystals of naphthalene diimide derivatives as an example, LF vibrational modes that strongly modulate the charge transfer integrals are computationally revealed. The importance of the discussed LF modes for limiting the charge‐carrier mobility is justified by analyzing the effect of the dynamic disorder on the charge‐carrier dynamics, estimating the charge‐carrier mobility in the two crystals, and observing quite a good agreement of the latter with the experimental values. Finally, it is shown that the contribution of various modes to the NLEPI correlates with their experimental Raman intensities. As a result, it is suggested that LF Raman spectroscopy can be used for experimental study of NLEPI, which can help with screening organic semiconductors showing high charge‐carrier mobility and promote rational design of such materials.

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Structural and vibrational characterization of the organic semiconductor tetracene as a function of pressure and temperature

Cited by 21 publications

References 42 publications

A first-principles study of the vibrational properties of crystalline tetracene under pressure

A first-principles study of the vibrational properties of crystalline tetracene under pressure

Höhere Acene: vielseitige organische Halbleiter

Non‐Local Electron‐Phonon Interaction in Naphthalene Diimide Derivatives, its Experimental Probe and Impact on Charge‐Carrier Mobility

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