Microscopic origins of hysteresis and conduction mechanisms of defective MoS2/Au(111)-based devices

Microscopic origins of hysteresis and conduction mechanisms of defective MoS2/Au(111)-based devices Our paper investigates the microscopic mechanisms behind hysteresis and resistive switching in Au(111)/monolayer MoS₂/Au(111) memristors using first-principles calculations, linking atomic motion, defect energetics, and bias-dependent electron barriers to device behavior. It identifies three concurrent hysteresis sources—MoS₂ layer sliding, defect-driven adatom motion, and electronic transitions between conduction regimes—and shows that defect-mediated modulation of Schottky and tunneling barriers governs charge injection, trap occupation, and switching characteristics. Overall, the study provides a unified framework explaining how defect dynamics, Fermi-level pinning, and barrier evolution control conductivity, stability, and switching ratios in two-dimensional resistive memory devices. (submitted and under review, available on arxiv)