Date of Award

2011

Degree Type

Thesis

Degree Name

M.Sc.

Department

Physics

First Advisor

Aroca, Ricardo (Chemistry and Biochemistry)

Keywords

Physics, Theoretical.

Rights

CC BY-NC-ND 4.0

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.

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