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arXiv · 2411.02370

Stable Thin Clathrate Layers

Eva Pospíšilová
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Abstract

We explore elemental Si, Ge and Sn free-standing slabs in diamond, clathrate and other competing structures and evaluate their stability by comparing Kohn-Sham total energies at the same atoms/area coverage $\rho$. We find that within 3-6 ML range (in units of diamond monolayer), the surface energy stabilizes clathrates against the bulk-stable diamond structure or other competitors, for all three elements. At~1.3-1.6 ML coverages, Si and Ge stable layers are adatomic decorations of the puckered honeycomb lattice, forming a dumbbell--decorated pattern with rectangular unit cell. Analogical Sn layer is unstable to a web-like net of interconnected Sn$_9$ clusters. The zoo of stable thin-layer non-diamond structures is completed by a Sn metallic bilayer at 2.3 ML coverage.

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Eva Pospíšilová. 2024-11-04. Stable Thin Clathrate Layers. https://doi.org/10.1039/d4cp03967j

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