A computational investigation of nickel (silicides) as potential contact layers for silicon photovoltaic cells

Nickel has been proposed as a low-cost alternative to silver for contacting in high-performance solar cells. Nickel at a crystalline silicon surface can form a number of silicide phases, depending on fabrication conditions. Using density functional theory calculations we calculate the Schottky barrier height (SBH) at the different possible interfaces. Depending on the silicide phase, crystallographic orientation and doping the SBH at the interface with Si can range from 0.39 to 0.70 eV. These calculations demonstrate which of the nickel (silicide) phases have potential use as contacting materials for silicon based solar cells. Furthermore, we explain the origin of the SBH tuning effect of P dopant atoms as being due to a dipole formed at the interface, demonstrating the linear relationship between the charge transfer at the interface upon doping and the concomitant modulation of the SBH.