Emergence Of Intrinsic Half-metallicity In MoS_2 Nanocrystals : A First Principles Study

摘要

Using first principles density functional theory we investigate the electronic structure of MoS_2 nano-crystals of diameter lnm. Our calculations suggest that MoS_2 nano-crystals are inherently half-metallic, the half-metallicity being robust with respect to the constitution as well as the morphology of the surface and also with respect to the length of the nano-crystal. Thus, MoS_2 nano-crystals, may turn out to be very important for application in spintronics based solid state devices.