Electronic structure and electro-optical coefficients in push-pull chromophores incorporating the 1,3-dithiole-2-ylidene moiety as electron-donating part

Bouchta Sahraoui; I. V. Kityk; Isabelle N. Ledoux-Rak; Tan T.A. Nguyen; M. Salle; A. Gorgues

doi:10.1117/12.386779

24 May 2000 Electronic structure and electro-optical coefficients in push-pull chromophores incorporating the 1,3-dithiole-2-ylidene moiety as electron-donating part

Bouchta Sahraoui, I. V. Kityk, Isabelle N. Ledoux-Rak, Tan T.A. Nguyen, M. Salle, A. Gorgues

Author Affiliations +

Proceedings Volume 4089, Optics in Computing 2000; (2000) https://doi.org/10.1117/12.386779
Event: 2000 International Topical Meeting on Optics in Computing (OC2000), 2000, Quebec City, Canada

Abstract

We report on experimental and theoretical studies of linear electrooptic (Pockels) coefficients in push-pull chromophores incorporating the 1,3-dithiol-2-ylidene moiety as the electron donating. The proposed theoretical approach is based on molecular dynamics geometry optimization and quantum chemical calculations of the appropriate molecules. Intermolecular interactions are taken into account within a framework of solid state local density approximation. The quantum chemical method is based on a self-consistent norm- conserving nonlocal pseudopotential with orthogonalization to the core pseudo-wavefunctions by linear combination of atomic orbitals. Contribution of the electronic and ionic parts into the output electrooptic tensor component r₁₁₁ ((lambda) equals 633 nm) is evaluated. An enhancement of heteropolar molecular ionicity leads to an increase of the resulting r₁₁₁ electrooptic coefficient. Vibration (ionic) and electronic modes are found to be sensitive to substitution of the side chemical groups. The dominant role of some particular chemical fragments dominating in the observed coefficients is really evident.

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Bouchta Sahraoui, I. V. Kityk, Isabelle N. Ledoux-Rak, Tan T.A. Nguyen, M. Salle, and A. Gorgues "Electronic structure and electro-optical coefficients in push-pull chromophores incorporating the 1,3-dithiole-2-ylidene moiety as electron-donating part", Proc. SPIE 4089, Optics in Computing 2000, (24 May 2000); https://doi.org/10.1117/12.386779

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