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Quantum Mechanical Calculations of Thermoelectrical Polymers and Organic Molecules
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
2015 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of “green energy” and “greenchemistry” compounds.

First, we have investigated the electronic structure of the poly(3,4-ethylene-dioxythiophene) (PEDOT) and its derivatives - the best studied and successfully implemented by industry organic thermoelectric material. Its transparency, low toxicity and high stability in the oxidized state are combined withan ability to produce electrical current when applying a temperature gradient. This makes PEDOT a perfect “organic metal” and a first candidate for organic thermoelectrogenerators - devices that can produce “green energy” from a temperature difference. The average structures found in these quantum dynamical simulations agree well with earlier static electronic structure studies. The energy gap of two, four and six unit oligomers of PEDOT was calculated and was found to lie in the range of previous theoretical studies. We have also calculatedthe point-charge distributions along the polymer backbone in order to investigate the polaron formed by doping agents of PEDOT. Our analysis allowed us to predict possible localization of the charge in the center of the polymer chain. However, further calculations of the twelve unit PEDOT and its selenium and tellurium derivatives will provide more information. First-principles calculations for the tellurium derivative of PEDOT are here presented for the first time.

The second part of our investigation concerns theoretical calculations of novel piperidine-containing acetylene glycols. These molecules were newly synthesized by our experimental collaborators and are expected to provideplant growth stimulation properties, the same as its diacetylene analogs. We performed quantum mechanical calculations of four compounds, presented ananalysis of the highest occupied and lowest unoccupied molecular orbitals and collected detailed information on point-charges for further parametrization of novel molecules for future computational studies. According to these results, the low production yield found in the experiments cannot be attributed to chemical instability in these novel compounds.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2015. , v, 46 p.
TRITA-ICT 2015:01, 2015:01
Keyword [en]
Quantum molecular dynamics, Car-Parrinello molecular dynamics, PEDOT, poly(3, 4-ethylenedioxythiophene)
National Category
Condensed Matter Physics Polymer Chemistry
Research subject
URN: urn:nbn:se:kth:diva-168430ISBN: 978-91-7595-542-1 (print)OAI: diva2:816650
2015-08-26, Sal C, Electrum, KTH-ICT, Kista, 10:10 (English)

QC 20150629

Available from: 2015-06-29 Created: 2015-06-03 Last updated: 2015-06-29Bibliographically approved
List of papers
1. Experimental and ab initio studies of the novel piperidine-containing acetylene glycols
Open this publication in new window or tab >>Experimental and ab initio studies of the novel piperidine-containing acetylene glycols
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(English)Manuscript (preprint) (Other academic)
urn:nbn:se:kth:diva-170357 (URN)

QS 2015

Available from: 2015-06-29 Created: 2015-06-29 Last updated: 2016-01-28Bibliographically approved

Open Access in DiVA

Thesis(1285 kB)