Journal ArticleDOI
Static and dynamic optical nonlinearities in conjugated polymers: Third-harmonic generation and the dc Kerr effect in polyacetylene, polyparaphenylene vinylene, and polythienylene vinylene.
Zhigang Shuai,J.L. Brédas +1 more
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TLDR
The static and dynamic second hyperpolarizability tensors of oligomers of polyacetylene, polyparaphenylene vinylene, and polythienylene Vinylene are evaluated by means of the valence effective Hamiltonian (VEH) method and the sum-over-states (SOS) approach is exploited.Abstract:
The static and dynamic second hyperpolarizability tensors of oligomers of polyacetylene, polyparaphenylene vinylene, and polythienylene vinylene are evaluated by means of the valence effective Hamiltonian (VEH) method The sum-over-states (SOS) approach is exploited, by constructing excited states from both single- and double-electron excitations The ab initio coupled perturbed Hartree-Fock method is also applied in the case of small representative molecules such as benzene, thiophene, styrene, and thienylethylene in order to test the validity of the VEH-SOS approach The VEH-SOS results are found to be comparable with the ab initio results The length dependence of the static hyperpolarizability is analyzed and found to scale with the optical gap evolution of the different oligomers The dynamic properties are presented in terms of third-harmonic generation and the dc Kerr effectread more
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Journal ArticleDOI
Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems.
TL;DR: A theoretical scheme to employ the Marcus electron transfer theory coupled with a direct diabatic dimer model and the Brownian diffusion assumption to predict the carrier mobility for molecular materials, finding that in the case of triphenylamine dimer, these two quantities have different trends.
Journal ArticleDOI
Theoretical study of thiophene oligomers: Electronic excitations, relaxation energies, and nonlinear optical properties
TL;DR: In this paper, the authors examined the nature of the lowest singlet excited states in thiophene oligomers containing up to eight rings and investigated the evolution of the ordering of lowest two excited states as a function of chain length.
Journal ArticleDOI
Nature of the primary photoexcitations in poly(arylene-vinylenes)
TL;DR: In this paper, an overview of the optical properties and related experimental results obtained from poly( para-phenylene vinylene), PPV, and its soluble derivatives, and critically examine the interpretation of these data in the context of both the band model and the exciton model of the electronic structure of these semiconducting and luminescent polymers.
Journal ArticleDOI
25th Anniversary Article: Design of Polymethine Dyes for All‐Optical Switching Applications: Guidance from Theoretical and Computational Studies
Rebecca L. Gieseking,Sukrit Mukhopadhyay,Chad Risko,Seth R. Marder,Jean-Luc Brédas,Jean-Luc Brédas +5 more
TL;DR: The theoretical underpinnings that guide the design of π-conjugated materials for all-optical switching applications are explored and underline the relationships among chemical structure, electronic structure, and optical properties that make polymethines such promising materials.
Book ChapterDOI
Theoretical approach to the design of organic molecular and polymeric nonlinear optical materials
Benoît Champagne,Bernard Kirtman +1 more
TL;DR: In this paper, the second-order and third-order NLO susceptibilities of conjugated organic molecules and polymers in the nonresonant regime are investigated. But the focus of the paper is on the determination of the second and third order NLO properties, β and γ.
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