In the field of quantum computing, the Josephson junction is one of the main components for generating superconducting qubits. The material defects present in the junction affect the stability and reproducibility of qubits, which consequently limits the performance of quantum computing. In this paper, we conduct a detailed study of the crystal structure of alumina at different stoichiometric ratios and its electrical properties using density-functional theory (DFT). Additionally, we simulate the amorphous structure at various stoichiometric ratios using molecular dynamics methods. Our results show that a decrease in the oxygen content in the crystalline alumina material leads to a linear reduction in the bandgap. We then construct Josephson junction models with different stoichiometric ratios of the barrier layer based on our study, and calculate the equilibrium conductance for each model using the Non-equilibrium Green’s Function (NEGF) method. Our results indicate that the structure of the barrier layer significantly affects the electrical properties of the Josephson junction. Moreover, the stoichiometric ratio of alumina is a critical parameter that results in exponential variations in the equilibrium conductance. In summary, we seek to elucidate the role that variations in the stoichiometric ratio of the oxide play in the transport properties of the junction. Our findings provide a theoretical basis for improving the stability and performance of superconducting qubits.
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