Effect of interchain interaction on linear optical properties of poly(thienylenevinylene)

A. V. Gavrilenko; T. D. Matos; C. E. Bonner; V. I. Gavrilenko; S.-S. Sun; C. Zhang

doi:10.1117/12.734789

28 September 2007 Effect of interchain interaction on linear optical properties of poly(thienylenevinylene)

A. V. Gavrilenko, T. D. Matos, C. E. Bonner, V. I. Gavrilenko, S.-S. Sun, C. Zhang

Proceedings Volume 6638, Photonic Metamaterials; 66380K (2007) https://doi.org/10.1117/12.734789
Event: NanoScience + Engineering, 2007, San Diego, California, United States

Abstract

Optical absorption spectra of poly(thienylenevinylene) (PTV) conjugated polymers are measured at room temperature in spectral range 400 to 800 nm. A dominant peak located at 575 nm and a prominent shoulder at 614 nm are observed. Equilibrium atomic geometries of PTV conjugated polymers are studied by first principles density functional theory (DFT). Electron energy structure is obtained through self-consistent solution of eigen energy problem using ab initio ultrasoft pseudopotentials and generalized gradient approximation method. This is a non traditional approach for complex organic systems which is shown to be very promising especially for optical simulations. Linear optical absorption is calculated within Random Phase Approximation (RPA) picture. By comparative analysis of experimental and theoretical data it is demonstrated that dominant contribution to the optical excitations of PTV in visible spectral range are related to the delocalized electrons within the polymer chains. Obtained optical data together with equilibrium geometry analysis indicate that interchain interactions substantially effect electronic structure and optical absorption of PTV conjugated polymers.

Citation Download Citation

A. V. Gavrilenko, T. D. Matos, C. E. Bonner, V. I. Gavrilenko, S.-S. Sun, and C. Zhang "Effect of interchain interaction on linear optical properties of poly(thienylenevinylene)", Proc. SPIE 6638, Photonic Metamaterials, 66380K (28 September 2007); https://doi.org/10.1117/12.734789

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