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Ammi, D., Ziane, A. & Mokrani, A. (2013) Torsional effects on the optical properties of PPV and PPP. Comput. Mater. Sci. 69 344–349.
Added by: Laurent Cournède (2016-03-10 21:23:31) |
| Type de référence: Article DOI: 10.1016/j.commatsci.2012.11.040 Numéro d'identification (ISBN etc.): 0927-0256 Clé BibTeX: Ammi2013 Voir tous les détails bibliographiques  |
Catégories: PMN Mots-clés: 1st-principles, conjugated polymers, doped polyparaphenylene, excitations, optical properties, poly(p-phenylene vinylene), poly(para-phenylene vinylene), Poly(para-phenylene), siesta Créateurs: Ammi, Mokrani, Ziane Collection: Comput. Mater. Sci. |
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Indice de consultation : 5% Indice de popularité : 1.25% |
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The optical properties of infinite and isolated chains of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PPP) are studied using Density Functional Theory (DFT) in the Local Density Approximation (LDA) with norm-conserving pseudopotentials to replace the core electrons. We investigate theoretically the influence of several structural modifications of conjugated polymers on the band gap and the optical properties. Our results show that the band gap for isolated chains of PPV depends on the chain length. We also find that for both PPV and PPP one-dimensional chain polymers, the optical properties are strongly affected by the torsion angles. (C) 2012 Elsevier B.V. All rights reserved.
Added by: Laurent Cournède |