期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2016
卷号：7
期号：7
页码：2305-2313
出版社：University of Mohammed Premier Oujda
摘要：Recent improvement in the dye-sensitized design demonstrated an increase of energy conversion efficiency of solar cells, use Sensitizers low band gap, extended zinc phthalocyanines have shown particular promise because of the efficient photoinduced electron transfer and strong absorption The purpose of in this paper to a DFT Study alternative sensitizers such as Zn phthalocyanine substituted with different acid for dye sensitized solar cell (DSSC). Density functional theory (DFT) was used to determine the ground state geometries of phtalocyaninr of four categories of phthalocyanines defined by the connecting positions of anchoring groups, symmetrically substituted phthalocyanines, (PcZn(CHC(COOHCN)) 8 , PcZn(COOH) 8 , PcZn(COOH) 4 , PcZn(CHC(COOHCN)) 4 . The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. The LUMO energies of all the dyes were above the conduction band of TiO2, The HOMO- LUMO energy gaps of new design dyes were smaller as compared PcZn. All new design dyes were strongly red shifted as compared to PcZn. The improved light harvesting efficiency (LHE) and free energy change of electron injection ΔGinject of new designed sensitizers revealed that these materials would be excellent sensitizers. This theoretical designing will the pave way for experimentalists to synthesize the efficient sensitizers for solar cells.
关键词：Dye;sensitized Solar Cells; phtalocyanine ; DFT; Photovoltaic; Optoelectronic properties
