Far- and Mid-Infrared of Crystalline 2,2‘-Bithiophene:  Ab Initio Analysis and Comparison with Infrared Response

Hermet, Patrick; Bantigniès, Jean-Louis; Rahmani, Abdelali; Sauvajol, Jean‐Louis; Johnson, Mark R.; Serein, F.

doi:10.1021/jp045519m

Cited by 39 publications

(46 citation statements)

References 21 publications

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“…The second frequency range is mainly dominated by thiophene phonon modes. These proposed assignments are consistent with those reported in the literature on oligothiophenes 16,20,40,39,41 and oligophenylenes. 21,[26][27][28] …”

Section: Phonon Mode Assignmentssupporting

confidence: 91%

Lattice Dynamics of Oligo(phenylenethienylene)s: A Far-Infrared and Inelastic Neutron Scattering Study

et al. 2009

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New promising oligo(phenylenethienylene)s have been synthesized to realize suitable materials for improving electronic transport properties, particularly in organic field effect transistors (OFETs). Far-infrared and incoherent neutron scattering measurements have been performed to assign their phonon modes. The assignment of the main low-frequency phonon modes of these materials has been performed experimentally by using a filiation procedure. Assuming a small frequency dispersion of the high-frequency modes, the main intramolecular phonon modes of a model oligomer have been assigned by using first-principles calculations on its isolated molecule. These assignments constitute the preliminary work for a better understanding of these new promising materials in electronic and opto-electronics applications.

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Section: Phonon Mode Assignmentssupporting

confidence: 91%

Lattice Dynamics of Oligo(phenylenethienylene)s: A Far-Infrared and Inelastic Neutron Scattering Study

et al. 2009

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“…24−27 For example, the calculation of THz phonon modes of the oligothiophene crystal 2,2′-bithiophene, which is hereafter noted as "BT", performed by Hermet et al 27 showed a relatively good agreement with the experimental data. However, the calculated THz phonon modes appear somewhat complicated and are still not exactly agreeing with the experimental observations.…”

Section: ■ Introductionmentioning

confidence: 97%

First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound

et al. 2015

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Terahertz absorption of organic materials is closely linked to molecular arrangements and their intermolecular interactions and is important for material identification as well as THz generation. Theoretical calculations of solid-state vibrations known as phonons help to understand intermolecular interactions responsible for THz absorption but frequently are of limited use without considering dispersion interaction. In this study, we have calculated the THz phonon modes of an organic model crystal 2,2′-bithiophene, considering dispersion intermolecular interactions assuming the fixed cell dimensions. Both energies and intensities of phonon modes at low frequencies were interpreted concentrating on the intermolecular level in conjunction with hydrogen bonds and showed an excellent agreement with the experimental results. This approach to identify the phonon modes responsible for strong THz absorptions and to interpret those modes in terms of intermolecular vibrations is also expected to be applicable to the field of THz generation using nonlinear optical organic crystals.

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“…Recently, this work has been completed with success to the far-and mid-infrared simulations on the LT and HT polymorph phases of 4T in order to understand in more detail polymorphism on the experimental infrared spectra of this material. 29 …”

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confidence: 99%

Polymorphism of Crystalline α-Quaterthiophene and α-Sexithiophene: Ab Initio Analysis and Comparison with Inelastic Neutron Scattering Response

et al. 2005

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Phonons in the alpha-quaterthiophene (4T) and alpha-sexithiophene (6T) polymorph phases are investigated using the direct method combined with density functional theory (DFT)-based total energy calculations. The simulation of inelastic neutron scattering spectra (INS) on the LT and HT polymorph phases of 4T and 6T enable the corresponding spectral signatures of these materials to be identified. In particular, there are two fingerprints: (i) the low-frequency vibrational modes (frequencies lower than 200 cm(-1)) and (ii) the vibrational modes in the 600-900 cm(-1) frequency range. The good agreement with the INS experimental data allows us to assign unambiguously the origin of all features (first-order and high-order processes) of these spectra and to predict that the LT phase is the phase measured experimentally both on the 4T and 6T materials. Moreover, the broad background in the 600-1400 cm(-1) frequency range and the well-defined features which appear around 940 cm(-1) in the calculated INS spectra of 4T/HT and 6T/HT are assigned to multiphonon contributions. This multiphonon contribution at 940 cm(-1), which is absent in the 4T/LT and 6T/LT INS spectra, also constitutes a fingerprint of the HT phases. Finally, the calculated dispersion curves of the two polymorph phases of 4T and 6T are given.

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Far- and Mid-Infrared of Crystalline 2,2‘-Bithiophene: Ab Initio Analysis and Comparison with Infrared Response

Cited by 39 publications

References 21 publications

Lattice Dynamics of Oligo(phenylenethienylene)s: A Far-Infrared and Inelastic Neutron Scattering Study

Lattice Dynamics of Oligo(phenylenethienylene)s: A Far-Infrared and Inelastic Neutron Scattering Study

First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound

Polymorphism of Crystalline α-Quaterthiophene and α-Sexithiophene: Ab Initio Analysis and Comparison with Inelastic Neutron Scattering Response

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