The optical behavior of poly(para-phenylene vinylene) is explored through an ab initio scheme based on the Bethe-Salpeter equation, where the electron-hole interaction is included on top of a density functional theory calculation. Results for different solid-state packings are reviewed, demonstrating that the details of crystalline arrangement dramatically alter the optical properties and lead to a rich excitonic structure, where also charge-transfer states appear (electron and hole on different chains). Moreover, for a typical herringbone packing the excitonic state of the isolated molecule splits in two direct components (with electron and hole on the same chain), one for each non-translationally-invariant chain in the unit cell, and the optical inactivity of the lowest component can crucially quench the luminescence efficiency. Besides the far-field absorption spectra and the description of the excitonic states, a formalism to simulate the near-field spectra is presented that allows one to detect also excitonic states that are dipole-forbidden in the far-field spectra.
Ab initio optical absorption in conjugated polymers: the role of dimensionality, / Ruini, Alice. - ELETTRONICO. - T109(2004), pp. 121-127.
Data di pubblicazione: | 2004 |
Titolo: | Ab initio optical absorption in conjugated polymers: the role of dimensionality, |
Autore/i: | Ruini, Alice |
Autore/i UNIMORE: | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1238/Physica.Topical.109a00121 |
Codice identificativo Scopus: | 2-s2.0-42349114926 |
Codice identificativo ISI: | WOS:000204233100013 |
Volume: | T109 |
Pagina iniziale: | 121 |
Pagina finale: | 127 |
Citazione: | Ab initio optical absorption in conjugated polymers: the role of dimensionality, / Ruini, Alice. - ELETTRONICO. - T109(2004), pp. 121-127. |
Tipologia | Relazione in Atti di Convegno |
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