Band alignment of two-dimensional transition metal dichalcogenides: Application in tunnel field effect transistors

Tunnel field effect transistors (TFETs) based on vertical stacking of two dimensional materials are of interest for low-power logic devices. The monolayer transition metal dichalcogenides (TMDs) with sizable band gaps show promise in building p-n junctions (couples) for TFET applications. Band alignment information is essential for realizing broken gap junctions with excellent electron tunneling efficiencies. Promising couples composed of monolayer TMDs are suggested to be VIB-MeX₂ (Me = W, Mo; X = Te, Se) as the n-type source and IVB-MeX₂ (Me = Zr, Hf; X = S, Se) as the p-type drain by density functional theory calculations.