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The presented thesis is devoted to the field of organic light emitting diodes (OLEDs). Time-dependent Kohn-Sham density functional theory (TDDFT) is applied in order to eludicate optical properties such as fluorescence and phosphorescence for some of the most important materials. The accuracy of TDDFT is evaluated with respect to the calculated absorption and emission spectra for commonly used light emitting polymers. A continuation of this work is devoted to Polyfluorene as this polymer has proven to be very promising. In this study the chain length dependence of its singlet and triplet excited states is analyzed as well as the excited state structures. Understanding the phosphorescence mechanism of tris(2-phenylpyridine)Iridium is of importance in order to interpret the high efficiency of OLEDs containing these specimens. The mechanism is analyzed by calculating the electric transition dipole moments by means of TDDFT using quadratic response functions. As not only the optical properties are essential for effective devices, electron transfer properties are addressed. The electron transfer capability of the sulfur and nitrogen analogues of Oxadiazole is evaluated through their internal reorganization energy. / <p>QC 20101109</p>

In this dissertation, I report the results of my research on twisted moiré photonic crystals which can be formed through multi-beam holographic interference without a physical rotation and later fabricated by electron-beam lithography. Their optical properties, such as photonic bandgaps, multiple resonance modes, and quality factor are presented. Randomized moire photonic crystals in lattice are also studied. The applications of moire photonic crystals in improving light extraction efficiency are simulated and verified in light emitting devices. Furthermore, I simulated the light extraction efficiency in OLED when the Al layer is patterned with a triangular GPSC, square moiré PhC with defects in the uniform area, and random locations of the photonic lattice, and obtain light extraction efficiency of 78.9%, 79.9%, 81.7%, respectively. Also, the ratios of photoluminescence intensity of LED integrated with twisted moiré PhCs and random moiré PhCs over that without moiré PhCs are measured to be (1.3-1.9) and 1.74, respectively, in a good agreement with simulated ratios of 1.69 and 1.8.

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