de Boer, Cees (2019) Investigation of functionalities for the monomer diphenyl-BDT for the purpose of increased solar energy performance. Bachelor's Thesis, Chemistry.
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Abstract
Different functional groups were tested to improve the properties of diphenyl-benzodithiophene with connecting triethyl glycol chains for solar cell performance. This was done computationally using DFT geometry optimization and coupled perturbed Kohn-Sham calculations to compute the polarizability and dielectric constant of the adapted molecules and subsequentially improve these. The dielectric constant is theorized to reduce the exciton binding energy which limits organic solar cell efficiency. [1] The polarizability is the molecular property related to the dielectric constant. The highest optical dielectric constant is achieved by extending the pi-system to dihpantyl-benzodithiophen with triethyl glycol chains, with an optical dielectric constant of 2.97. It is shown that the dielectric constant can be predicted with calculated molecular polarizabilities using DFT and calculated molecular van der Waals volumes, and it is show that the polarizability per molecular van der Waals volume can be predicted with the Hammett parameters of the functional groups.
| Item Type: | Thesis (Bachelor's Thesis) |
|---|---|
| Supervisor name: | Havenith, R.W.A. |
| Degree programme: | Chemistry |
| Thesis type: | Bachelor's Thesis |
| Language: | English |
| Date Deposited: | 04 Jul 2019 |
| Last Modified: | 09 Jul 2019 09:26 |
| URI: | https://fse.studenttheses.ub.rug.nl/id/eprint/19853 |
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