Influence of quantum confinement on the electronic structure of the transition metal sulfide $T$S${}_{2}$

Influence of quantum confinement on the electronic structure of the transition metal sulfide $T$ S $_{2}$

A. Kuc, N. Zibouche, and T. Heine

Phys. Rev. B 83, 245213 – Published 30 June 2011

Abstract

Bulk MoS $_{2}$ , a prototypical layered transition-metal dichalcogenide, is an indirect band gap semiconductor. Reducing its slab thickness to a monolayer, MoS $_{2}$ undergoes a transition to the direct band semiconductor. We support this experimental observation by first-principle calculations and show that quantum confinement in layered $d$ -electron dichalcogenides results in tuning the electronic structure. We further studied the properties of related $T$ S $_{2}$ nanolayers ( $T =$ W, Nb, Re) and show that the isotopological WS $_{2}$ exhibits similar electronic properties, while NbS $_{2}$ and ReS $_{2}$ remain metallic independent of the slab thickness.