Computational design of p-type contacts for MoS$_{2}$-based electronic devices

The excellent physical and semiconducting properties of transition metal dichalcogenide (TMDC) monolayers make them promising materials for many applications. A well-known example is MoS$_{2}$, which has gained significant attention as a channel material for next-generation transistors. While n-type MoS$_{2}$ field-effect transistors (n-FETs) can be fabricated with relative ease, fabrication of p-FETs remains a challenge as the Fermi-level of elemental metals used as contacts are pinned close to the conduction band, leading to large p-type Schottky barrier heights (SBHs). Using \textit{ab initio} computations, we design and propose efficient hole contacts utilizing high work function oxide-based hole injection materials, with the aim of advancing p-type MoS$_{2}$ device technology. Our calculations will highlight the possibility to tune and lower the p-type SBH at the metal/semiconductor interface by controlling the structural properties of oxide materials. Taken together, our results provide an interesting platform for experimental design of next-generation MoS$_{2}$-based electronic and optoelectronic devices.