Density functional model of threshold voltage shifts at High-K/Metal gates

A density functional analysis of oxide dipole layers used to set the threshold voltages in high-K/metal CMOS gate stacks is given in terms of the band alignments and chemical trends of these component oxide layers. The oxides SrO, La2O3, HfO2 and Al2O3 are found to have similar band gaps and form a 'staircase' of band alignments, allowing them to shift the metal electrode Fermi level in both n-type and p-type directions. This analysis supersedes previous largely empirical models based on metal oxide ion densities or electronegativity scales.