Controlling the metal work function through atomic-scale surface engineering

Adsorbate induced work function modification of Ni have been investigated by means first-principles calculations. More specifically, the adsorption Li, Na, Si, Zr, Pd, Pt, or Sn at various coverages on low-index surface models considered. In case Sn, a more thorough investigation was performed comparing as an overlayer structure with alloy formation. Our calculations suggest that most stable Sn@Ni configuration corresponds to alloy, and here Ni(100)c(2 × 2)-Sn, Ni(110)c(2 Ni(111)( 3 )R30 ∘ -Sn alloys were found display similar stability. Concerning change, different behaviour coverage observed depending nature model. Both alloying induce decrease already relatively low ( ≈ 0.05 atom Å −2 ), regardless underlying orientation. However, while obtained for monotonously increases, structures goes through minimum. For all modifications, change in be consistent orientation charge transfer adsorbate–surface interface. The computed data this may serve handles experimental endeavours aiming optimize properties active materials atomic-scale engineering. • can controlled via interface engineering guided modelling. We considered 153 systems systematically how is affected choice adsorbate, coverage, termination. Depending tuned within range ∼ eV. Large effects functions very adsorbate coverages.