Schottky barrier tuning of the single-layer MoS₂ on magnetic metal substrates through vacancy defects and hydrogenation

For the practical device application of the two-dimensional semiconducting MoS₂, it is a critical issue to manipulate the electronic and magnetic properties locally at its contact to the metal electrode. For the tuning of those properties, we have proposed the vacancy-defective 1L-MoS₂ or the hydrogenated 1L-MoS₂ at the metal [Co(0001) or Ni(111)] contacts and performed first-principles electronic structure calculations. By controlling the atomic vacancy defects and the hydrogen coverages, we investigate the Schottky barrier heights and charge and spin transfers at the interface. Our findings provide a physical insight into the practical device design using the two-dimensional MoS₂.