Interacting Ru(bpy)32+ Dye molecules and TiO2 Semiconductor in Dye-Sensitized Solar Cells

We mathematically model the van der Waals interaction to investigate the arrangement of two Ru(bpy)32+ dye molecules and dye-TiO2 semiconductor which are the components in the dye sensitized solar cells. Our main outcome is an analytical expression for the energy of the two molecules as a function of their sizes. The interaction energy values calculated by the continuum approach and those obtained by the molecular dynamics (MD) simulation using LAMMPS are compared. Further, the positions where two nano-molecules attract and the distances in which the two particles stable are also reported.

 

Reference
S. Putthikorn, T. Tran-Duc, N. Thamwattana, J. M. Hill and {D. Baowan* (2020) Interacting Ru(bpy)32+ Dye molecules and TiO2 Semiconductor in Dye-Sensitized Solar Cells, Mathematics, Vol. 8, pp. 841(1-18).