A first-principle assessment at atomistic scale of interface phenomena in down-scaling hafnium-based metal-insulator-metal diodes

In this paper, we present first-principle calculations to study the electrical properties of hafnium oxide (HfO 2 )-based metal-insulator-metal (MIM) diodes. These devices have been simulated by interposing 3 nm of HfO 2 between drain and source contacts made of gold and platinum, respectively. The monoclinic and orthorhombic polymorphs of HfO 2 have been considered to model different MIM diodes, and the interface geometries have been optimized to compute the I-V characteristics. The simulation results demonstrate the influence of the HfO 2 polymorphs on the MIM properties and the importance to understand the interface phenomena that are related to the measurable properties of the proposed devices.