Abstract

MoS2 on polycrystalline metal substrates emerges as an intriguing growth system compared to that on insulating substrates due to its direct application as an electrocatalyst in hydrogen evolution. However, the growth is still indistinct with regard to the effects of the inevitably evolved facets. Herein, we demonstrate for the first time that the crystallography of Au foil substrates can mediate a strong effect on the growth of monolayer MoS2, where large-domain single-crystal MoS2 triangles are more preferentially evolved on Au(100) and Au(110) facets than on Au(111) at relative high growth temperatures (>680 °C). Intriguingly, this substrate effect can be weakened at a low growth temperature (∼530 °C), reflected with uniform distributions of domain size and nucleation density among the different facets. The preferential nucleation and growth on some specific Au facets are explained from the facet-dependent binding energy of MoS2 according to density functional theory calculations. In brief, this work should shed light on the effect of substrate crystallography on the synthesis of monolayer MoS2, thus paving the way for achieving batch-produced, large-domain or domain size-tunable growth through an appropriate selection of the growth substrate.