Theoretical Studies on the Electronic Structures and Photophysical Properties of the Diporphyrin Derivatives for the Bulk Heterojunction Solar Cell Material

• Main Authors: Ming-Jia Tsai, 蔡明佳
• Other Authors: Bo-Cheng Wang
• Format: Others
• Language: zh-TW
• Published: 2012
• Online Access: http://ndltd.ncl.edu.tw/handle/70749443066665774713

碩士 === 淡江大學 === 化學學系碩士班 === 100 === Porphyrin has a good thermal and light stability, which has a wide range of absorption spectra. In the visible range, it has many unique physical and chemical properties, which has the potential to be applied in BHJ (Bulk Heterojunction) solar cell material. In this study, we focused on four different link-based Diporphyrin derivatives, which link-based were Phenylene, Carbazolylene, Fluorenylene and Anthracene (PDP,CDP, FDP, and ADP). We used a theoretical calculation methods to analysis the electronic and photophysical properties of diporphyrin derivatives, such as structure, energy gap and absorption spectra, ... etc. We also considered the electronic and photophysical properties of the mixing structures which consist of the different diporphyrin derivatives (electron donor) and C60 (electron acceptor). Then, we tried to find the electron donor, which has a relative lower EHOMO value and a larger absorption spectrum range, in order to enhance the BHJ solar cell Voc (Open Circuit Voltage). In this study, We discussed the dihedral angle, bond length and bond angle of these diporphyrin derivatives, and investigated the influence of different π conjugation linker for the diporphyrin derivatives and diporphyrin derivatives/C60. We also compared the EHOMO,ELUMO and energy gap with these system. The calculation results exhibit that ADP is betterthan other diporphyrin derivatives and may be a potential material which applied in the BHJ solar cells.