Absorption spectra and transition states for new organic dye sensitizers based on anthracene

Abstract

Anthracene is the backbone of three suggested organic compounds in present work. Our calculations depending on DFT and TD-DFT take on B3LYP hybrid function using the basis sets 6-31g to carry out some properties at the ground state electronic and photovoltaic properties for the studied compounds. The relax structures show all the compounds have quasi planar conformation. The results showed that Homo and Lumo are little different, suggesting that be different structures play substantial characters to increase an electron acceptance. The result of( Lumo-Homo) gap and the voltage of open circuit are the factors operating to refining the quality for devices of solar cells. Furthermore, due to the high probability of the process for an electron injection of the organic structure in the TiO2 conduction band, where the energy of maximum absorption and the wavelength are occur in the range spectrum of the solar.