Density functional study of the interfacial electron transfer pathway for monolayer-adsorbed InN on the TiO(2) anatase (101) surface.

Density functional theory (DFT) in connection with ultrasoft pseudopotential (USP) and generalized gradient spin-polarized approximations (GGSA) is applied to calculate the adsorption energies and structures of monolayer-adsorbed InN on the TiO(2) anatase (101) surface and the corresponding electronic properties, that is, partial density of states (PDOS) for surface and bulk layers of the TiO(2) anatase (101) surface and monolayer-adsorbed InN, to shed light on the possible structural modes for initial photoexcitation within the UV/vis adsorption region followed by fast electron injection through the InN/TiO(2) interface for an InN/TiO(2)-based solar cell design. Our calculated adsorption energies found that the two most probable stable structural modes of monolayer-adsorbed InN on the TiO(2) anatase (101) surface are (1) an end-on structure with an adsorption energy of 2.52 eV through N binding to surface 2-fold coordinated O (O(cn2)), that is, InN-O(cn2), and (2) a side-on structure with an adsorption energy of 3.