Discovery of dynamic nature of 0D potential wells and potential walls in 2D TMD device systems

Abstract Zero-dimensional potential wells and potential walls exist in nanoscale devices, trapping, scattering or blocking charge carriers. Measuring these quantum perturbations during normal operation is notoriously difficult. We address this challenge using trap-emission currents in multilayer Cr-MoSe 2 -Pd devices and interpreting them with density-functional-theory simulations. Sulfur passivation removes electron traps while hole transport remains unchanged, confirming hole capture originates from valence-band offsets at metal/TMD interfaces. When a 70 kV/cm lateral field is applied, tensile strain forms in the channel, lowering electron-trap activation energies and reconfiguring electron-trapping centers, yet hole traps remain stable. By separating defect-governed trapping in the channel from energy-barrier trapping at contacts, we deliver a comprehensive framework for mapping perturbations in low-dimensional electronic landscapes due to realistic operation. This methodology enables targeted passivation and strain engineering to build quantum-confined devices whose carrier dynamics-and therefore performance-remain predictable and robust across operating conditions and material systems, advancing technologies and applications.