Direct tunneling through high-kappa amorphous HfO₂: effects of chemical modification

We report first principles modeling of quantum tunneling through amorphous HfO$_2$ dielectric layer of metal-oxide-semiconductor (MOS) nanostructures in the form of n-Si/HfO$_2$/Al. In particular we predict that chemically modifying the amorphous HfO$_2$ barrier by doping N and Al atoms in the middle region - far from the two interfaces of the MOS structure, can reduce the gate-to-channel tunnel leakage by more than one order of magnitude. Several other types of modification are found to enhance tunneling or induce substantial band bending in the Si, both are not desired from leakage point of view. By analyzing transmission coefficients and projected density of states, the microscopic physics of electron traversing the tunnel barrier with or without impurity atoms in the high-$\kappa$ dielectric is revealed.