Archivio Istituzionale della RicercaThe spatial extension and binding energy of excitons in semiconducting conjugated polymers are still the subject of a great debate. We address this problem through first-principles calculations (within DFT-LDA, plane-waves and ab-initio pseudopotentials), which allow to include electron-hole correlation effects in a fully three-dimensional approach through the density-matrix formalism. We show results for the correlated optical spectrum and the exciton wavefunctions of single-chain poly(para)phenylene-vinylene (PPV), that support the picture of a strongly bound anisotropic exciton localized over ∼ 4-5 monomers.
Ab-initio study of Coulomb-correlated optical properties in conjugated polymers / Ruini, A.; Rossi, Fausto; Hohenester, U.; Molinari, E.; Caldas, M. J.. - In: SYNTHETIC METALS. - ISSN 0379-6779. - STAMPA. - 119:1-3(2001), pp. 257-258. [10.1016/S0379-6779(00)01016-X]
Ab-initio study of Coulomb-correlated optical properties in conjugated polymers
ROSSI, FAUSTO;
2001
Abstract
The spatial extension and binding energy of excitons in semiconducting conjugated polymers are still the subject of a great debate. We address this problem through first-principles calculations (within DFT-LDA, plane-waves and ab-initio pseudopotentials), which allow to include electron-hole correlation effects in a fully three-dimensional approach through the density-matrix formalism. We show results for the correlated optical spectrum and the exciton wavefunctions of single-chain poly(para)phenylene-vinylene (PPV), that support the picture of a strongly bound anisotropic exciton localized over ∼ 4-5 monomers.
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https://hdl.handle.net/11583/1405230
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