Insights into negative differential resistance in MoS₂ Esaki diodes: A first-principles perspective

MoS₂ is a two-dimensional transition metal dichalcogenide with band gap programable in number of layers and external electric field. Experimentation has shown the existence of band to band tunneling both in plane and between layers (interlayer band to band tunneling). We present our findings, using density functional theory with non-equilibrium Green’s functions (DFT + NEGF), on the relation between band alignment and transmission in both planar and side-stack MoS₂ p-i-n junction configurations. Additionally, we connect these results with the IV character of our junctions to demonstrate the Esaki diode behavior of these junctions.