Two-dimensional metallic MoS2: A DFT study

• A new porous P-MoS2 different from conventional H-MoS2 is explored.
• P-MoS2 is a potential catalyst due to higher specific surface area than H-MoS2.
• Metallic P-MoS2 becomes semiconducting by applied strains.

The single-layer MoS2 has drawn extensive attention due to its appealing properties for device applications. In this paper, a new porous MoS2 (so-called as P-MoS2) is theoretically explored. Compared with conventional H-MoS2, P-MoS2 has quite different crystal structure, and more importantly, it possess 27% larger specific surface area, making it superior candidates in energy industry and catalysts. Furthermore, P-MoS2 becomes metallic from semiconducting H-MoS2. Finally, P-MoS2 transforms back to a semiconductor with tunable band gap by changing applied strains. Our studies enrich the family of MoS2 nanostructures, and also extend the application range. More interestingly, it also provides a platform of exploring other porous TMDs with diverse electronic structures.

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