We carried out a computational approach to understand the important factors to increase the efficiency of Dye-Sensitized Lolar Cell (DSSC). We particularly focused on analyzing the chemical factors possibly influence the electron transfer process between the anchor groups and the electrode materials - NiO for the p-type DSSC application. We have chosen carboxylate, phosphonate, and carbodithioate ligands being abosrbed on NiO(100) surface for the current theoretical study. The assorbent-surface interactions were characterized by a periodic surface model using planewave base Density Functional Theory and a truncated cluster model using atomic Gaussian basis set. These calculations were carried out with VASP and Gaussian computational chemistry programs, respectively. The interaction energies, charge density distribution, density of states, and molecular orbitals will be analyzed. The preliminary conclusion given rise to the calculated electronic structure in respect to the cahrge infection efficiency will be discussed.
關聯:
2012 1st International Conference on Material Chemistry: Theoretical, Cpmputationa and Experimental Perspectives p.44
