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

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 f...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2021-12, Vol.24 (1), p.411-418
Hauptverfasser:	Kaltsas, Dimitrios, Pappas, Panagiotis, Tsetseris, Leonidas
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetonitrile Density functional theory Energy bands Exothermic reactions Germanium Iodine Precursors Silicene Silicon Surface reactions Two dimensional materials
Online-Zugang:	Volltext
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