Ge volatilization products in high-k gate dielectrics

GeO molecules are often emitted by Ge substrates under high-temperature annealing and, in the case of gate stacks, they diffuse through high-k oxides. Here we use first-principles quantum-mechanical calculations to probe the stability of these impurities in La2O3 and HfO2 and their effect on the electronic properties of the host systems. We find that the GeO species introduce several different levels inside the energy band gaps of La2O3 and HfO2. As a result, the impurities may act as charge carrier traps. Hydrogenation of the GeO defects modifies the position and numbers of gap states, but does not eliminate the carrier trap levels completely. The results suggest a possible role of Ge volatilization in enhancing leakage currents and degradation in high-k gate stacks of Ge-based devices.