Journal ArticleDOI
Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies
Demetrio A. da Silva Filho,Veaceslav Coropceanu,Denis Fichou,Nadine E. Gruhn,Tonja G. Bill,Johannes Gierschner,Johannes Gierschner,Jérôme Cornil,Jérôme Cornil,Jean-Luc Brédas,Jean-Luc Brédas +10 more
TLDR
The impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions as well as gas-phase ultraviolet photoelectron spectroscopy calculations are investigated.Abstract:
Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.read more
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Polythiophene: From Fundamental Perspectives to Applications
TL;DR: The field of organic electronics has been heavily impacted by the discovery and development of π-conjugated conducting polymers as mentioned in this paper, and polythiophene and its derivatives have been widely investigated computationally and experimentally for use in electronic devices such as light-emitting diodes, water purification devices, hydrogen storage, and biosensors.
Journal ArticleDOI
Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals
Ulrike Salzner,Aykut Aydin +1 more
TL;DR: WB97XD is suitable for calculating band structures of conjugated polymers employing orbital energies and the accuracy of the negative orbital energies is good down to about 30 eV so that valence and innervalence PE spectra can be modeled.
Journal ArticleDOI
Impact of Perfluorination on the Charge-Transport Parameters of Oligoacene Crystals
M. Carmen Ruiz Delgado,Kathryn R. Pigg,Demetrio A. da Silva Filho,Nadine E. Gruhn,Youichi Sakamoto,Toshiyasu Suzuki,Reyes Malavé Osuna,Juan Casado,Víctor Hernández,Juan T. López Navarrete,Nicolas G. Martinelli,Jérôme Cornil,Roel S. Sánchez-Carrera,Veaceslav Coropceanu,Jean-Luc Brédas +14 more
TL;DR: The calculations predict large conduction and valence bandwidths and low hole and electron effective masses in the perfluoroacene crystals, with the largest mobilities expected along the pi-stacks.
Journal ArticleDOI
Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory.
TL;DR: This work discusses various issues related to calculations of electronic energy gaps for organic π-conjugated oligomers and linear polymers by density functional theory (DFT), juxtaposing systematic versus fortuitous agreement of orbital energy gaps with observable fundamental or optical energy gaps.
Journal ArticleDOI
Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First‐Principles Level
TL;DR: Computational methods at the first-principles level are developed for the three major scattering regimes for carbon electronic materials that have extensive potential application in rationalizing material design.
References
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TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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A New Mixing of Hartree-Fock and Local Density-Functional Theories
TL;DR: In this article, a new coupling of Hartree-Fock theory with local density functional theory was proposed to improve the predictive power of the Hartree−Fock model for molecular bonding, and the results of tests on atomization energies, ionization potentials, and proton affinities were reported.
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.