2D planar penta-MN2 (M = Pd, Pt) sheets identified through structure search
| Autor: | Qian Wang, Xiaoyin Li, Shuo Wang, Kexian Zhao |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Electron mobility
Materials science Structure (category theory) General Physics and Astronomy 02 engineering and technology Nitride 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Metal Planar Search algorithm Chemical physics visual_art Monolayer visual_art.visual_art_medium Direct and indirect band gaps Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 21:246-251 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | Two-dimensional (2D) metal dinitrides have attracted increasing attention because of their diverse geometry configurations and extraordinary properties. Using the particle swarm optimization (PSO)-based global structure search method combined with first principles calculations, we have identified 2D metal dinitride MN2 (M = Pd, Pt) sheets containing N2 dimers, penta-MN2, which are planar and composed entirely of pentagons. These pentagonal sheets are not only dynamically, thermally and mechanically stable, but also energetically more favorable over the experimentally synthesized pyrite MN2 monolayers. In particular, penta-PtN2 can withstand a temperature as high as 2000 K, showing its potential as a refractory material. In addition, due to its unique atomic configuration, penta-MN2 exhibits intriguing electronic properties. Penta-PdN2 is metallic, while penta-PtN2 is semiconducting with a direct band gap of 75 meV and an ultrahigh carrier mobility. This study expands the family of 2D metal nitrides, and provides new insight into finding new materials using a reliable structure search algorithm rather than chemical and physical intuition. |
| Databáze: | OpenAIRE |
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