Polymers electronic structure

Huebler, U. Hahn, W. Beier, N. Lasch, and T. Fischer, High Volume Printing Technologies for the Production of Polymer Electronic Structures, Proceedings of POLYTRONIC 2002, Zalagers-zeg, Hungary, June 23-26, 2002. 

Huebler, A. Hahn, U. Beier, W. Lasch, N. and Fischer, T. (2002) High volume printing technologies for the production of polymer electronic structures. IEEE Polytronic Conference, 172-176. 

Owing to recent developments in theoretical and computational methods, the quantum mechanical approach to the polymer electronic structure problem has begun to associate very fruitfully with experimental research in this field. Combination of the methods of molecular quantum theory with the ideas of theoretical solid-state physics has provided a really efficient tool, not only for the interpretation of experimental results, but also for investigation of fine details in the electronic structure which would be only barely accessible in experiments. 

More General Treatments of Electron Correlation in Polymers.—The introduction of excitonic states was just a simple example to show how one can go beyond the HF approximation to obtain correlated electron-hole pairs, whose energy level(s) may fall into the forbidden gaps in HF theory, and form the basis for interpretation of optical phenomena in semiconducting polymers. The schemes described until now for investigation of certain types of correlation effects (the DODS method for ground-state properties and the exciton-picture for excited states) are relatively simple from both the conceptual and computational points of view and they have been actually used at the ab initio level. It is evident, on the other hand, that further efforts are needed in polymer electronic structure calculations if we want to reach the level of sophistication in correlation studies on polymers which is quite general nowadays in molecular quantum mechanics. 

The most important motivations for the application of ah initio procedures in polymer electronic structure investigations are, in our opinion, the following ... 

IV. Semiconducting Polymers Electronic Structure and Bond Relaxation in Excited States... 

Bredas, J. L., Themans, B., and Andre, J. M., Valence effective Hamiltonian technique for nitrogen-containing polymers electronic structure of polypyrrole, pyrolized polyacrylonitrile and derivates, Phys. Rev. B, 27, 7827-7842 (1983). 

We have extended the linear combination of Gaussian-type orbitals local-density functional approach to calculate the total energies and electronic structures of helical chain polymers[35]. This method was originally developed for molecular systems[36-40], and extended to two-dimensionally periodic sys-tems[41,42] and chain polymers[34j. The one-electron wavefunctions here are constructed from a linear combination of Bloch functions c>>, which are in turn constructed from a linear combination of nuclear-centered Gaussian-type orbitals Xylr) (in ihis case, products of Gaussians and the real solid spherical harmonics). The one-electron density matrix is given by... 

The science and technology of conducting polymers are inherently interdisciplinary they fall at the intersection of three established disciplines chemistry, physics and engineering hence the name for this volume. These macromolccular materials are synthesized by the methods of organic chemistry. Their electronic structure and electronic properties fall within the domain of condensed matter physics. Efficient processing of conjugated polymer materials into useful forms and the fabrication of electronic and opto-electronic devices require input from engineering i. e. materials science (more specifically, polymer science) and device physics. 

Electronic Structure of Surfaces and Interfaces in Conjugated Polymers... 

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