Stability and electronic properties of edges of SnS2
| Autor: | N. Aaron Deskins, Pratap M. Rao, Tao Yan |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Hydrogen Condensed matter physics Band gap business.industry chemistry.chemical_element 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) chemistry Photovoltaics 0103 physical sciences Monolayer Density functional theory 010306 general physics 0210 nano-technology Tin business |
| Zdroj: | Physical Review B. 102 |
| ISSN: | 2469-9969 2469-9950 |
| DOI: | 10.1103/physrevb.102.155306 |
| Popis: | Because of its two-dimensional structure and semiconducting properties, tin disulfide $({\mathrm{SnS}}_{2})$ is of interest for many applications, such as photocatalysis, photovoltaics, sensing, and electronics. While the atomic and electronic structure of bulk and monolayer ${\mathrm{SnS}}_{2}$ have been studied, much less is known about the edges of layers. Such edges could have a major influence on the performance of ${\mathrm{SnS}}_{2}$. This paper reports on density functional theory (DFT) simulations of the atomic and electronic structure of the edges of ${\mathrm{SnS}}_{2}$. We modeled several different edge terminations at various S coverages and orientations, as well as performed thermodynamic analysis of edge terminations. Our results show that edges with 0% and 50% S atoms are most stable and that higher S coverage are unstable. We directly link edge stability with environmental temperature and pressure, which will guide the experimental synthesis of ${\mathrm{SnS}}_{2}$ materials. We found all the edges to be semiconducting, unlike other metal chalcogenides, and that the band gap energy decreased with increasing S coverage. Semiconducting edges could lead to lower charge recombination rates and better photocatalytic performance. Our calculations also show that edges may have direct or indirect band gaps, depending on the edge termination. Finally, we examined the reactivity of edges through hydrogen dissociation and found edges to be more reactive than basal planes. Our work provides important details on the nature of ${\mathrm{SnS}}_{2}$ edges and how these edges influence the electrical and chemical features of ${\mathrm{SnS}}_{2}$. |
| Databáze: | OpenAIRE |
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