染料敏化太陽能電池(DSSC)之電子予體和π-共軛連結基效應的理論計算研究

Abstract

This paper studies four different electron donors with four different π-conjugated linker formed metal-free organic dye molecules of effects of electron donors and π-conjugated linker. In this study used DFT/B3LYP/6-31G* method. In different π-conjugated linkers systems, the length of π-conjugated linkers and π-conjugated linkers connected different atomic resonance energy and electron transfer ability-related, π-conjugated conjugated length of the connection based on the electronic structure of a longer makes the conjugate increased, the π-conjugated linkers connection allows the resonance to smaller electronic delocalization of the electron acceptor is conducive to electron transfer from the results that BT is a good π-conjugated linker selection. In different electron donors systems, D-π-A dye in the system electronics to have a stronger electron donor will have a higher HOMO value,electron donor BDMA to push electronic electronic, although those with less ability to electron donor DTQ electronic energy gap on the performance of more than electronic to the electron donor DTQ. Absorption spectrum in the discussion S0 → S1 (H → L) and (H-1 → L) are two main absorption wavelength, H → L absorption into the electron donor as to the electron acceptor electronic intramolecular charge transfer (ICT); H -1 → L absorption wavelength of the dye molecules π-π * electronic transition. Electron donor BDMA as the lowest energy gap and the red shift of the absorption spectrum of large and wide, can be seen to electron donor BDMA is a good choice.