First-principles studies of Schottky barriers and tunneling properties at Al(111)/Si(111) and CoSi$_2$(111)/Si(111) interfaces

Abstract: We present first-principles calculations of Schottky barrier heights (SBHs) at interfaces relevant for silicon-based merged-element transmon qubit devices. Focusing on Al(111)/Si(111) and CoSi$_2$(111)/Si(111), we consider various possible interfacial structures, for which we study the relaxations of the atoms near the interface, calculate the formation energies and Schottky barrier heights, and provide estimates of the Josephson critical currents based on the WKB tunneling formalism as implemented in the Simmons/Tsu-Esaki model. We find that the formation energies and SBHs are very similar for all Al(111)/Si(111) structures, yet vary significantly for the CoSi$_2$(111)/Si(111) structures. We attribute this to the more covalent character of bonding at CoSi$_2$/Si, which leads to configurations with distinct atomic and electronic structure. Our estimated Josephson critical currents, which govern the behavior of merged-element transmons, provide insight into the trends as a function of Schottky-barrier height. We show that desirable qubit frequencies of 4-5 GHz can be obtained with a Si barrier thickness of about 5-10 nm, and demonstrate that the critical current density as a function of Schottky barrier height can be modeled based on the tunneling probability for a rectangular barrier.