Electronic structures and optical properties of organic dye sensitizer NKX derivatives for solar cells: a theoretical approach.

The photon to current conversion efficiency of dye-sensitized solar cells (DSCs) can be significantly affected by dye sensitizers. The design of novel dye sensitizers with good performance in DSCs depend on the dye's information about electronic structures and optical properties. Here, the geometries, electronic structures, as well as the dipole moments and polarizabilities of organic dye sensitizers C343 and 20 kinds of NKX derivatives were calculated using density functional theory (DFT), and the computations of the time dependent DFT with different functionals were performed to explore the electronic absorption properties. Based upon the calculated results and the reported experimental work, we analyzed the role of different conjugate bridges, chromophores, and electron acceptor groups in tuning the geometries, electronic structures, optical properties of dye sensitizers, and the effects on the parameters of DSCs were also investigated.