title: Thickness dependence of spin polarization and electronic structure of ultra-thin films of MoS2 and related transition-metal dichalcogenides.
abstract: We have carried out thickness dependent first-principles electronic structure calculations on ultra-thin films of transition-metal dichalcogenides MX2 (M = Mo or W; X = S, Se, or Te). When spin-orbit coupling (SOC) is included in the computations, monolayer MX2 thin films display spin-split states around the valence band maximum at the Brillouin zone corners with nearly 100% spin polarization. The spins are aligned oppositely along out-of-the-plane direction at the K and K' points. For the bilayer films, spin polarization of this SOC induced band splitting can be switched on or off by an out-of-the-plane external electric field. The spin-polarized states are weakly coupled between the layers in bulk MX2 compounds with small kz dispersion. We confirm a transition from an indirect to direct band gap as the thickness is reduced to a monolayer in MoS2, in agreement with recent experimental findings. Owing to the presence of a large spin-splitting energy and an insulating band gap, MX2 compounds have great potential for spin/valley electronic applications at room temperature.
authors.affiliation: Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan.
authors.forename: Tay-Rong
authors.initials: TR
authors.lastname: Chang
authors.affiliation: Graphene Research Centre and Department of Physics, National University of Singapore, Singapore 117542.
authors.forename: Hsin
authors.initials: H
authors.lastname: Lin
authors.affiliation: 1] Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan [2] Institute of Physics, Academia Sinica, Taipei 11529, Taiwan.
authors.forename: Horng-Tay
authors.initials: HT
authors.lastname: Jeng
authors.affiliation: Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA.
authors.forename: A
authors.initials: A
authors.lastname: Bansil