Microscopic Mechanism of the Helix-to-Layer Transformation in Elemental Group VI Solids

Nano Letters
Dan LiuDavid Tománek

Abstract

We study the conversion of bulk Se and Te, consisting of intertwined a helices, to structurally very dissimilar, atomically thin two-dimensional (2D) layers of these elements. Our ab initio calculations reveal that previously unknown and unusually stable δ and η 2D allotropes may form in an intriguing multistep process that involves a concerted motion of many atoms at dislocation defects. We identify such a complex reaction path involving zipper-like motion of such dislocations that initiate structural changes. With low activation barriers ≲0.3 eV along the optimum path, the conversion process may occur at moderate temperatures. We find all one-dimensional (1D) and 2D chalcogen structures to be semiconducting.

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Citations

Feb 9, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chao LiuWei Ren
Feb 28, 2020·Physical Chemistry Chemical Physics : PCCP·Jaspreet SinghAshok Kumar
Feb 9, 2021·Chemical Reviews·Hadallia BergeronMark C Hersam
Sep 9, 2021·Nanoscale Horizons : the Home for Rapid Reports of Exceptional Significance in Nanoscience and Nanotechnolgy·Peter Hess

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