Semiconducting and Metallic Polymers: The Fourth Generation of Polymeric Materials (Nobel Lecture)

Heeger, Alan J.

doi:10.1002/1521-3773(20010716)40:14<2591::aid-anie2591>3.0.co;2-0

Cited by 1,505 publications

(970 citation statements)

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“…[1][2][3][4] Design of novel materials requires a fundamental understanding of various phenomena such as photoexcitation, charge mobility, intra-/intermolecular interactions, and solid-state polarizations (gap renormalization). In particular, the prediction of reliable quasi-particle energies and transport (fundamental) gaps is critical to understand mechanisms such as carrier injection and transport.…”

Section: Introductionmentioning

confidence: 99%

Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach

Sun

Ryno

Zhong

et al. 2016

J. Chem. Theory Comput.

133

130

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We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a nonempirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values, as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.

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Section: Introductionmentioning

confidence: 99%

Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach

Sun

Ryno

Zhong

et al. 2016

J. Chem. Theory Comput.

133

130

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“…ROMP is mediated by metal carbenes such as Schrock's molybdenum carbenes and Grubbs Ru carbenes. 1 Polymerization of acetylene and its analogues (eqs [5][6][7][8], which provides polymers having conjugated carbon-carbon double bonds, has also been studied considerably, but resulting polymers are not produced industrially. However, if the unique properties based on conjugated structures are taken into consideration, polyacetylene and its derivatives have an ample possibility to become important functional materials.…”

Section: Introductionmentioning

confidence: 99%

Substituted polyacetylenes

Masuda

2006

J. Polym. Sci. A Polym. Chem.

389

222

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This article reviews the chemistry of substituted polyacetylenes developed by our research group, more specifically, development of polymerization catalyst, synthesis of new polymers, elucidation of their structure, investigation of their properties, and development of their functions. The main features are as follows: a number of catalysts based on group 5, 6, and 9 transition metals (Nb, Ta, Mo, W, and Rh) have been developed, which include living polymerization catalysts. By using these catalysts, many new substituted polyacetylenes have been synthesized, whose molecular weights are very high (Mw = 104−106). Most of the polymers are soluble in many common solvents and stable enough in the air unlike polyacetylene. Some of these polymers exhibit interesting functions including high gas permeability and photoelectronic properties. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 165–180, 2007

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“…Recently, the electronic properties of conducting polymers have been significantly improved and they have been extensively applied in various electric devices (Heeger, 2001). The study of polymers began with the accidental discovery of vinyl chloride by H. V. Regnault (1835).…”

Section: Conducting Polymers As Electrodesmentioning

confidence: 99%

“…Since these early studies, various sorts of -conjugated polymer thin films have been produced and efforts to improve their conductivity have been made. We briefly describe the origin of conductivity in degenerate -conjugated polymers below (Heeger, 2001). In degenerate -conjugated polymers, stable charge-neutral-unpairedelectrons called solitons exist due to defects at the counterturned connection of the molecular chain.…”

Section: Conducting Polymers As Electrodesmentioning

confidence: 99%

“…Thus, a high doping concentration of up to ~20% is required to gain high conductivity of over 10 2  -1 cm -1 . T y p i c a l c o n d u c t i n g p o l y m e r s t h a t h a v e h i g h c o n d u c t i v i t y a r e f a b r i c a t e d b a s e d o n polyacetylene (PA), polythiophene (PT), polypyrrole (PPy), polyethylenedioxythiophene (PEDOT), and polyaniline (PANI) (Heeger, 2001). …”

Section: Conducting Polymers As Electrodesmentioning

confidence: 99%

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