Vibrational modes of polythiophene and polyselenophene

Hasoon, Salah Abdulla; Galtier, M.; Sauvajol, Jean‐Louis; Lère‐Porte, Jean‐Pierre; Bonniol, A.; Moukala, B

doi:10.1016/0379-6779(89)90540-7

Cited by 27 publications

(4 citation statements)

References 3 publications

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“…While not as widely studied as polyfuran or polythiophene, polyselenophene has been synthesized and studied experimentally. [101][102][103][104][105][106] The present results indicate that while polyselenophene has a smaller carbon valence band than polythiophene, it also has the lowest effective mass for holes in the valence band, which would indicate that mobility of holes should be excellent along the polymer chain. Similarly, the effective mass of electrons in the conduction band is also the smallest of any of the polyheterocycles studied here, and the conduction bandwidth is extremely large ͑3.55 eV͒, indicating that polyselenophenes should be excellent n-type conductors.…”

Section: Band Structures and Densities Of Statesmentioning

confidence: 60%

Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms

Hutchison¹,

Zhao²,

et al. 2003

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Density-functional methods are used to analyze the scaling of discrete oligomeric -electron conducting molecules towards idealized isolated polymer chains, treated in periodic boundary conditions. The band gaps of a series of conjugated oligomers of incrementally increasing lengths exactly fit a nearly-free-electron molecular-orbital picture and exhibit a smooth deviation from the classical empirical ''1/N'' trend for long oligomers and infinite polymers. The calculations also show a smooth convergence of bond lengths. The full band structures and densities of states of a polyacetylene, polypyrrole, polyfuran, and polythiophene show that band crossing, localized bands, and other effects cannot be accurately determined from simple extrapolation of oligomer electronic structures. Systematic comparisons of the electronic structure variations of the polymers investigated indicate that the electron affinity, rather than the electronegativity of the heteroatom or the bondlength alternation of the conjugated backbone, significantly affects the band gap of the resulting polymer as indicated by the presence of heteroatom states in the partial density of states of the conduction band, requiring revision of previous semiempirical analyses. Consequences for doping processes are also studied, along with a comparison of valence bandwidths, conduction bandwidths, and carrier effective masses as a function of heteroatom.

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Section: Band Structures and Densities Of Statesmentioning

confidence: 60%

Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms

Hutchison¹,

Zhao²,

et al. 2003

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“…The weight loss was observed at 400–500 °C for the PBdiTp on thermogravimetry (TG) analysis ( Figure a), whereas the monomer showed the weight loss around 250 °C. Four characteristic absorption bands characteristic to BdiTp framework were observed by Fourier‐transform infrared (FT‐IR) spectroscopy (Figure b) . The peaks in the range 1400–1600 cm –1 correspond to C–C and C=C vibrations in thiophene and benzene rings (bands A in Figure b).…”

Section: Resultsmentioning

confidence: 99%

Experiment‐Oriented Materials Informatics for Efficient Exploration of Design Strategy and New Compounds for High‐Performance Organic Anode

Numazawa

Igarashi

Sato

et al. 2019

Advcd Theory and Sims

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High-performance organic energy storage has attracted much interest as a future battery. Organic anode has been developed as an alternate of graphite in the past decade. However, the design strategies are not fully studied for further development. The present work shows experiment-oriented materials informatics (MI) for efficient exploration of design strategy and new compounds for an active material of high-performance organic anode. A few important factors to achieve high specific capacity are extracted from training dataset containing experimentally measured specific capacity, calculation results, and literature data of the model compounds using sparse modeling, an informatics approach. Although the prediction model is not sufficiently accurate, the model assists in exploration of new compounds in combination with experience and intuition of experimental scientists. New compounds with high specific capacity, such as 227 mA h g -1 at 100 mA g -1 for benzo[1,2-b:4,5-b′]dithiophene (BdiTp), are efficiently discovered in a minimum number of experiments. Furthermore, polymerization of BdiTp exhibits the enhanced performances, such as 933 mA h g -1 at 20 mA g -1 and cycle stability, and rate performance. MI combined with experiment, calculation, and data accelerates design new materials and functions by experimental scientists having their small data, experience, and intuition.

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“…The electrochemical growth of polyselenophene thin films was studied by X-ray photoelectron spectroscopy (XPS), electron probe microanalysis (EPMA), and scanning electron microscopy (SEM). 42 IR, Raman, and photoluminescence spectra of electrochemically prepared parent polyselenophene were also reported, 18,43,44 and the electrical, optical, and magnetic properties 33 of the electrochemically prepared polyselenophene films have been studied. The electron-energy-loss spectra of selenophene and 3-methylselenophene have been recorded, analyzed, and compared with those of the corresponding polymers.…”

Section: B) Propertiesmentioning

confidence: 99%

Polyselenophenes

2010

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Conducting polymers are an interdisciplinary research area involving close collaborations between chemists, material scientists, physicists, and engineers. The field has developed during the last 30 years due to an interest in academic research as well as in possible commercial applications. Much research has been performed on conjugated polyacetylenes, polythiophenes, polypyrroles, polyphenylenes, poly(p-phenylene vinylene)s and other conducting polymers. Polythiophenes are the most studied conjugated polymers, yet, despite the thousands of papers published on polythiophene and its derivatives, very little is known about its close analogue, polyselenophene. Polyselenophenes should have some advantages over polythiophenes, however no reasonably conducting polyselenophene was reported until recently. Oligo-and polyselenophenes have a more quinoid character, lower band gap, and, importantly, they are more difficult to twist than oligo-and polythiophenes. Parent polyselenophene has been studied, while polyselenophene derivatives were practically unexplored until lately. Significant progress in polyselenophenes has been reported over the last two years, leading to the availability of promising polyselenophene materials. This feature article gives a general overview of polyselenophenes and highlights recent progress in this field, mostly from the authors' own work.

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Vibrational modes of polythiophene and polyselenophene

Cited by 27 publications

References 3 publications

Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms

Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms

Experiment‐Oriented Materials Informatics for Efficient Exploration of Design Strategy and New Compounds for High‐Performance Organic Anode

Polyselenophenes

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