Fig. 1: Atomistic structure of the three investigated am-Al2O3-WS2 interfaces.
From: Mobility calculation in disordered WS2-Al2O3 stacks from first principles
Every colored sphere represents a different atomic species: red, O; light blue, Al; white, H; yellow, S; grey, W. The figures were rendered with the VESTA software61. a Sharpcut-x4 configuration: the am-Al2O3-WS2 interface is oxygen-poor so that several Al atoms are left under-coordinated. As a consequence, the highlighted Al atoms bond with WS2. b Roughcut configuration: all interface atoms reproduce the bulk coordination. c Sharpcut-x6 configuration: the am-Al2O3-WS2 interface is over-saturated with oxygen atoms, leaving some Al atoms over-coordinated. Hence, the marked surface O atom is adsorbed by the WS2 layer.
