Quantum chemical calculations of some modified phthalocyanine dye sensitizers for solar cell applicatications

Abstract

Dye-sensitized solar cells (DSSC) have attained considerable attention newlineduring the last decade because of the potential of becoming a low cost newlinealternative to silicon based solar cells. Although efficiencies exceeding 10% newlinein full sunlight have been presented, major improvements of the system are newlinehowever limited. Phthalocyanines are an important class of high performance newlinecompound, which are easily processable, and display good mechanical newlineproperties, outstanding thermal and thermal-oxidative stability. This thesis newlinepresent theoretical study of some metal substituted Phthalocyanine dye newlinesensitizer for solar energy conversion applications using quantum calculation newlinemethods. newlineThe first chapter was a general introduction to the photovoltaics and dyesensitized newlinesolar cells, such as the operating principles and the characteristics newlineof the dye cell. newlineIn Chapter 2, we specified the theoretical backgrounds and importance of the newlinePhthalocyanine dyes for solar cell applications. newlineFrom Chapter 3 to Chapter 7, we studied the performance of six metal newlinesubstituted Phthalocyanine (MPc) organic sensitizer in DSSC. The newlinegeometries, HOMO, LUMO and HOMO-LUMO energy gap of MPc dye newlinesensitizers were studied based on DFT and HF method using the hybrid newlinefunctional B3LYP. UV-Vis spectra were investigated by DFT and HF method newlinemethods and also the results are analyzed. newlineWe drew some final concluding remarks in Chapter 8 with brief short newlinediscussion and also plan of future research works for dye-sensitized solar newlinecell applications. newlineKey words: Metal substituted Phthalocyanine (MPc), DFT and HF method, newlineHOMO-LUMO energy gap, UV-Vis spectra.