TY - THES ID - 137774842 TI - Theoretical study of optoelectronic responses of small Si-containing D-A compounds AU - Andrews Ponnuraj Vairaman, Arun Samuel Pandian AU - Nguyen, Minh Tho AU - Vu, Thi Thu Huong AU - KU Leuven. Faculteit Wetenschappen. Opleiding Erasmus Mundus Master of Science in Theoretical Chemistry and Computational Modelling (Leuven et al) PY - 2018 PB - Leuven KU Leuven. Faculteit Wetenschappen DB - UniCat UR - https://www.unicat.be/uniCat?func=search&query=sysid:137774842 AB - Organic Molecules with π – conjugated linkers have attracted lots of attention in the recent years because of their potential applications in organic light emitting diodes (OLEDs), organic solar cells(OSC), organic field effect transistor (OFET). This thesis work concentrates on the study of optoelectronic response of 4 organic molecules with different silole based π- linkers in its D-A configuration in order to better understand its optical and electronic properties and to provide suggestion on their potential application as sensitizers/Dye in dyesensitized solar cell (DSSC). The organic molecule based on which the 4 molecules have been modeled is a dye (R0) of D-π-A configuration with triphenylamine as the electron donor group and the bithiophene as the π – linker with the cyanoacrylic acid as the electron acceptor group. The first step of this is benchmarking of the DFT/TDDFT functional to identify a suitable functional to study the properties of the 4 organic molecules (T1-T4). The work was started off with the benchmarking of various DFT functional by optimizing the ground state geometry of the R0 dye and their results were compared with experimental data. The B3LYP was found to produce good result for the geometry optimization. This was followed by the benchmarking of the functional for TDDFT calculations. The UV/Vis spectrum produced were compared with the experimental spectrum. CAM-B3LYP (TDDFT) on B3LYP (DFT) optimized structure provided comparable values. This functional combo was chosen for further studies on the T1-T4 molecules. This was followed by the frontier molecular orbital analysis, percentage contribution analysis to the molecular orbitals and the absorption spectrum analysis for all the target molecules (T1-T2). After the result analysis it was found that all the 4 organic molecules have potential to be used as a sensitizer/dye in DSSC. The priority for further theoretical and experimental investigation can be given in the following order: T1>T4>T3>T2. ER -