Theoretical investigation on hydrogen-related oxide traps in HfO2 gate dielectrics: An ab-initio study

Density functional theory (DFT) calculations are performed to investigate the hydrogen-related oxygen vacancy defects in HfO2 gate dielectrics. The results demonstrate that the introduction of the hydrogen atom has less effect on micro-structure of the HfO2 oxygen vacancy defects. And the new hydrogen-related defects have good thermal stability. The stability of different hydrogen-related structures, formation energy of new defects and their energy density of traps are studied. Furthermore, the energy-position relationship curves between neighboring charge states of defects are also demonstrated, for analyzing the charging/discharging transition energy barriers.