Date of Award
2011
Publication Type
Master Thesis
Degree Name
M.Sc.
Department
Physics
Keywords
Physics, Theoretical.
Supervisor
Aroca, Ricardo (Chemistry and Biochemistry)
Rights
info:eu-repo/semantics/openAccess
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.
Abstract
Organic semiconductors have received a great deal of attention in recent years due to their optoelectronical properties and their potential applications in industry. In this thesis, resonance Raman calculations of a family of organic semiconductor dyes: pery-lene tetracarboxylic diimides (PTCD) derivatives, are presented. Also the UV/vis, infrared and normal Raman spectra, structures and molecular orbitals, excitation ener- gies, dipole moments, (hyper) polarizabilities and charge population analyses of these molecules are calculated. The calculations in this thesis are performed using a Time- Dependent Density Functional Theory (TDDFT) method, and for that, the Amsterdam Density Functional program package (ADF2009) is used. The molecular properties cal-culated for the molecules in this thesis are then compared with experimental data and the main spectroscopic characteristics are found to be, for the most part, due to the perylene plane and therefore, the same for all of its derivatives.
Recommended Citation
Torabi, MohammadAmin, "Resonance Raman Spectral Calculations of Organic Semiconductor Molecules" (2011). Electronic Theses and Dissertations. 377.
https://scholar.uwindsor.ca/etd/377