  Using ab-initio calculations within the framework of Density Functional
Theory (DFT), atomic structures and electronic properties of MoS2/HfO2
interface are investigated. The impact of interfacial oxygen concentration on
the MoS2/HfO2 interface electronic structure is examined in order to mimic the
atomic layer deposition growth at ambient conditions. Then, the effect on band
offsets and the thermodynamic stability of those interfaces is investigated and
compared with available relevant experimental data. These results seem to
indicate that, for a well-prepared interface, the electronic device performance
should be better than other interfaces like III-V/high-k due to the absence of
interface defect states. However, any unpassivated defects, if present during
oxide growth, strongly influence the subsequent electronic properties of the
interface.

Materials Science