SPLTRAK Abstract Submission
DFT Studies for New Extended Porphyrin Derivatives to Be Used in Dye Sensitized Solar Cells
Walaa A. E. Omar1,2& Mostafa A. Hussien3,4
1Faculty of Energy and Environmental Engineering, The British University in Egypt, Cairo, Egypt
/2Faculty of petroleum & Mining Engineering, Suez University, Suez, Egypt
/3Faculty of Sience, King AbdulAziz University, Saudi Arabia, Jeddah, Saudi Arabia
/4Faculty of Scoence , port Said University, Egypt, Port Said, Egypt

Designing of organic dyes that can be synthesized from widely available intermediates and can capture most of the solar spectrum is a key feature for efficient dye sensitized solar cells (DSSC). In this paper, new extended porphyrin photosensitizers were designed. Theoretical studies for the new photosensitizers were employed to predict the most promising structures to be synthesized and applied in DSSC. Density functional theory (DFT) was used to determine the optimized geometries of the designed extended porphyrin based photosensitizer. HOMO and LUMO energy calculations were also performed. The electron donating and withdrawing properties of the substitutions at the axial positions of the extended porphyrin were also detected using natural bond orbital (NBO) analysis.