Ab initio tight-binding study of exciton optical and electro-optic properties of conjugated polymers AITranslate

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DOI：https://doi.org/10.1016/S0927-0256(02)00435-4

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A simplified ab initio description of excitons in conjugated polymers is presented. Electron-hole pair states are derived from the Bethe–Salpeter equation using an expansion in density-functional based tight-binding states. The pair states, in turn, provide the optical and electro-optic response of the polymer. As examples, optical and electro-optic spectra of poly(para-phenylene vinylene) and poly(para-phenylene) are presented.