Analysis of Hydrogen Contamination in Al/AlOx/Al Josephson Junctions

  1. Yu Zhu,
  2. Aldilene Saraiva-Souza,
  3. Félix Beaudoin,
  4. and Hong Guo
Hydrogen contamination in Josephson junctions is a potential source of device-to-device variability and two-level-system loss in superconducting qubits. In this work, we investigate
hydrogen incorporation in oxidized aluminum barriers by combining molecular dynamics simulations with atomistic quantum transport calculations. The oxide growth simulations are performed using CHGNet for Al surfaces exposed to dense O2 and H$_{\text{2}% }$O environments, yielding amorphous AlOx layers with hydrogen content comparable to experimentally relevant levels. From 400 statistically independent samples, we find that the number of H atoms in the oxide is well described by a beta-binomial distribution, reflecting correlations induced by the self-limiting oxidation process. Structural analysis shows that most hydrogen atoms reside near the AlOx surface and predominantly form Al-OH and Al-OH-Al motifs. To assess the impact of hydrogen on transport, we construct Al/Al2O3/Al junction models and perform NEGF-DFT calculations with NanoDCAL, using a GGA+U scheme to calibrate the band gap and band alignment. H atoms are found to increase the transmission coefficient near the Fermi level and shift the electronic structure in a manner consistent with effective p-type doping. By combining the H atom number statistics from molecular dynamics with the transmission coefficients from quantum transport calculations, we obtain a probability distribution for the Josephson energy. For a Josephson junction with an average hydrogen content of 2.56 at.\%, the resulting Josephson energy is predicted to be GHz. These results provide an atomistic picture of hydrogen contamination and an estimate of device variability in Josephson junctions.

Device variability of Josephson junctions induced by interface roughness

  1. Yu Zhu,
  2. Félix Beaudoin,
  3. and Hong Guo
As quantum processors scale to large qubit numbers, device-to-device variability emerges as a critical challenge. Superconducting qubits are commonly realized using Al/AlOx/Al Josephson
junctions operating in the tunneling regime, where even minor variations in device geometry can lead to substantial performance fluctuations. In this work, we develop a quantitative model for the variability of the Josephson energy EJ induced by interface roughness at the Al/AlOx interfaces. The roughness is modeled as a Gaussian random field characterized by two parameters: the root-mean-square roughness amplitude σ and the transverse correlation length ξ. These parameters are extracted from the literature and molecular dynamics simulations. Quantum transport is treated using the Ambegaokar–Baratoff relation combined with a local thickness approximation. Numerical simulations over 5,000 Josephson junctions show that EJ follows a log-normal distribution. The mean value of EJ increases with σ and decreases slightly with ξ, while the variance of EJ increases with both σ and ξ. These results paint a quantitative and intuitive picture of Josephson energy variability induced by surface roughness, with direct relevance for junction design.