Phys. Rev. B 107, 174524 (2023)

The advancement of quantum computing and superconducting electronics hinges on a deep understanding of Josephson junctions (JJs), particularly those integrating transition metal dichalcogenides (TMDs). These hybrid systems leverage strong spin-orbit coupling, tunable band topology, and unconventional superconducting correlations, making them promising candidates for next-generation quantum technologies. However, accurate modeling of their behavior demands sophisticated theoretical approaches.

This work presents a Non-Equilibrium Green’s Function (NEGF) framework for computing supercurrents in Josephson junctions, enabling precise modeling of quantum transport, superconducting coherence, and current-phase relationships, while incorporating disorder, interfacial interactions, and spin-polarized Andreev bound states. By leveraging this method, we apply atomistic modeling to investigate key mechanisms governing proximity effects, Andreev bound states, and quantum coherence in superconductor–TMD–superconductor JJ. Our analysis of interface-induced band modifications, spin-dependent transport, and local density of states variations reveals fundamental interactions shaping superconducting behavior in TMD-based junctions. Our findings provide a solid foundation for the rational design of high-coherence Josephson junctions, essential for quantum circuits, robust qubit architectures, and energy-efficient superconducting logic.