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\ce{MoS_2} is a two dimensional material with a band gap depending on thenumber of layers and tunable by an external electric field. The experimentallyobserved intralayer band-to-band tunneling and interlayer band-to-bandtunneling in this material present an opportunity for new electronicapplications in tunnel field effect transistors. However, such a widelyaccepted concept has never been supported up by theoretical investigationsbased on first principles. In this work, using density functional theory, inconjunction with non-equilibrilibrium Green's function techniques and ourelectric field gating method, enabled by a large-scale computational approach,we study the relation between band alignment and transmission in planar andside-stack \ce{MoS_2} $p$-$i$-$n$ junction configurations. We demonstrate thepresence of negative differential resistance for both in-plane and interlayercurrent, a staple characteristic of tunnel diode junctions, and analyze thephysical origin of such an effect. Electrostatic potentials, the van der Waalsbarrier, and complex band analysis are also examined for a thoroughunderstanding of Esaki Diodes.

Insights to negative differential resistance in \texorpdfstring{MoS\textsubscript{2}}{MoS2} Esaki diodes: a first-principles perspective