H-shuttling within a Hf-defect complex in Si/SiO2/HfO2 structures

It was recently shown that, following irradiation of Si-SiO2/HfO2 structures by X-rays or constant-voltage stress, both oxide- and interface-trap densities exhibit oscillations with switch-bias annealing that are much larger than those previously observed in Si/SiO$_{2}$ devices. Here we describe a particular defect complex that can account for the observations. The complex comprises a suboxide Hf-Si bond and an interfacial dangling bond (P$_{b}$ center). With the aid of first-principles calculations we show that this defect possesses a symmetric double-well minimum and can provide trapping sites for H atoms near the interface. In the first site, the H atom passivates the dangling bond; in the second site the H atom resides near the center of the Hf-Si bond. A moderate intervening barrier (1.2 eV) suggests a relatively easy hopping of H atoms between these two energy minima, aided by the applied field and temperature. This shuttling mechanism can explain the observed oscillations in the interface trap densities during switched-bias conditions. This work was supported in part by the AFOSR and the DOE.