Chemi-Inspired Silicon Allotropes—Experimentally Accessible Si9 Cages as Proposed Building Block for 1D Polymers, 2D Sheets, Single-Walled Nanotubes, and Nanoparticles

Laura-Alice Jantke, Antti J. Karttunen*, Thomas F. Fässler*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)
198 Downloads (Pure)

Abstract

Numerous studies on silicon allotropes with three-dimensional networks or as materials of lower dimensionality have been carried out in the past. Herein, allotropes of silicon, which are based on structures of experimentally accessible [Si9 ]4− clusters known as stable anionic molecular species in neat solids and in solution, are predicted. Hypothetical oxidative coupling under the formation of covalent Si–Si bonds between the clusters leads to uncharged two-, one-and zero-dimensional silicon nanomaterials not suffering from dangling bonds. A large variety of structures are derived and investigated by quantum chemical calculations. Their relative energies are in the same range as experimentally known silicene, and some structures are even energetically more favorable than silicene. Significantly smaller relative energies are reached by the insertion of linkers in form of tetrahedrally connected Si atoms. A chessboard pattern built of Si9 clusters bridged by tetrahedrally connected Si atoms represents a two-dimensional silicon species with remarkably lower relative energy in comparison with silicene. We discuss the structural and electronic properties of the predicted silicon materials and their building block nido-[Si9 ]4– based on density functional calculations. All considered structures are semiconductors. The band structures exclusively show bands of low dispersion, as is typical for covalent polymers.

Original languageEnglish
Article number822
Number of pages15
JournalMolecules
Volume27
Issue number3
Early online date26 Jan 2022
DOIs
Publication statusPublished - 1 Feb 2022
MoE publication typeA1 Journal article-refereed

Keywords

  • Allotropy
  • Clusters
  • Computational chemistry
  • Density functional theory
  • Nanotubes
  • Silicon

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