Because of its two-dimensional structure and semiconducting properties, tin disulfide (SnS2) is of interest for applications in electrochemical catalysis and sensing, as an electron transport layer for photovoltaics, and as an active material in photodetectors and thin film transistors. While the atomic and electronic structure of the basal planes of bulk and monolayer SnS2 are well known, the same is not known for the edges, which could have a major influence on the performance of SnS2 in the aforementioned applications. This paper reports on density functional theory (DFT) simulations and experimental measurements of the atomic and electronic structure of the edges of bulk and monolayer SnS2 under different chemical conditions. We found that the band gap of the SnS2 edges becomes smaller with increasing sulfur coverage, and thereby determined the influence of chemical synthesis conditions on the electronic structure of the edges.

Atomic and electronic structure of the edges of bulk and monolayer tin disulfide (SnS2)

2019 Fall National Meeting

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