We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing. In order to obtain results for excitonic energies and real-space wave functions we explicitly include electron-hole interaction within the density-matrix formalism. We find that the details of crystalline arrangement crucially affect the optical properties, leading to a richer exciton structure and opening nonradiative decay channels. This has implications for the optical activity and optoelectronic applications of polymer films

Solid State Effects on Exciton States and Optical Properties of PPV / Ruini, Alice; Bussi, Giovanni; Molinari, Elisa; Caldas, Marilia J. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 88:20(2002), pp. 206403/1-206403/4. [10.1103/PhysRevLett.88.206403]

Solid State Effects on Exciton States and Optical Properties of PPV

RUINI, Alice;BUSSI, Giovanni;MOLINARI, Elisa;
2002

Abstract

We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing. In order to obtain results for excitonic energies and real-space wave functions we explicitly include electron-hole interaction within the density-matrix formalism. We find that the details of crystalline arrangement crucially affect the optical properties, leading to a richer exciton structure and opening nonradiative decay channels. This has implications for the optical activity and optoelectronic applications of polymer films
2002
88
20
206403/1
206403/4
Solid State Effects on Exciton States and Optical Properties of PPV / Ruini, Alice; Bussi, Giovanni; Molinari, Elisa; Caldas, Marilia J. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 88:20(2002), pp. 206403/1-206403/4. [10.1103/PhysRevLett.88.206403]
Ruini, Alice; Bussi, Giovanni; Molinari, Elisa; Caldas, Marilia J
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454987
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