4.6 Article

Formation and properties of iodine- and acetonitrile-functionalized two-dimensional Si materials: a Density Functional Theory study

期刊

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 24, 期 1, 页码 411-418

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp03442a

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资金

  1. project Modern two-dimensional nanomaterials for state-of-the-art technological applications under the call for proposals Researchers' support with an emphasis on young researchers- 2nd Cycle [MIS 5049431]
  2. Greek Research & Technology Network (GRNET) in the National HPC facility - ARIS [pr009016]
  3. European Union (European Social Fund - ESF) by the Operational Programme Human Resources Development, Education and Lifelong Learning 2014-2020

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The researchers utilized Density Functional Theory calculations to investigate the mechanisms of forming 2D-Si sheets functionalized with iodine atoms (SiI) or acetonitrile molecules [Si(MeCN)] from a layered CaSi2 precursor. The results revealed the adsorption reactions that lead to the exfoliation of 2D materials with intriguing structural and electronic properties, such as quasi-one-dimensional silicon chains and a Dirac-like cone in the energy band diagram.
Topotactic transformations of suitable layered three-dimensional precursors are among the most robust methods to prepare two-dimensional (2D) materials based on silicon or germanium. Here we use Density Functional Theory calculations to probe the mechanisms underlying the formation of 2D-Si sheets functionalized with iodine atoms (SiI) or acetonitrile molecules [Si(MeCN)] starting from a layered CaSi2 precursor. We identify the sequence of exothermic surface reactions that enable the adsorption of, not only iodine atoms, but, surprisingly, also of solvent acetonitrile molecules on both sides of the top layer of a Si-terminated CaSi2 surface and its ensuing exfoliation as a standalone 2D sheet. In the acetonitrile case, the as-formed 2D material exhibits intriguing structural and electronic properties with an unusual quasi-one-dimensional substructure of silicon chains and a Dirac-like cone in the energy band diagram. The results elucidate the atomic-scale details of the established experimental technique of topotactic synthesis of functionalized silicene and identify new structural motifs for 2D materials.

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