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Torsional effects on the optical properties of PPV and PPP
- Source :
- Computational Materials Science, Computational Materials Science, Elsevier, 2013, 69, pp.344. ⟨10.1016/j.commatsci.2012.11.040⟩
- Publication Year :
- 2013
- Publisher :
- HAL CCSD, 2013.
-
Abstract
- International audience; 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.
- Subjects :
- Materials science
General Computer Science
genetic structures
Band gap
General Physics and Astronomy
02 engineering and technology
Conjugated system
01 natural sciences
Molecular physics
Core electron
0103 physical sciences
Polymer chemistry
General Materials Science
010306 general physics
chemistry.chemical_classification
Poly(para-phenylene vinylene)
Optical properties
SIESTA
Torsion (mechanics)
General Chemistry
Polymer
021001 nanoscience & nanotechnology
Computational Mathematics
Chain length
chemistry
Mechanics of Materials
[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Density functional theory
Poly(para-phenylene)
Local-density approximation
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 09270256
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science, Computational Materials Science, Elsevier, 2013, 69, pp.344. ⟨10.1016/j.commatsci.2012.11.040⟩
- Accession number :
- edsair.doi.dedup.....599afb742f22105437b316071818cfc5