Ab initio engineering of materials with stacked hexagonal tin frameworks.

Abstract:

:The group-IV tin has been hypothesized to possess intriguing electronic properties in an atom-thick hexagonal form. An attractive pathway of producing sizable 2D crystallites of tin is based on deintercalation of bulk compounds with suitable tin frameworks. Here, we have identified a new synthesizable metal distannide, NaSn2, with a 3D stacking of flat hexagonal layers and examined a known compound, BaSn2, with buckled hexagonal layers. Our ab initio results illustrate that despite being an exception to the 8-electron rule, NaSn2 should form under pressures easily achievable in multi-anvil cells and remain (meta)stable under ambient conditions. Based on calculated Z2 invariants, the predicted NaSn2 may display topologically non-trivial behavior and the known BaSn2 could be a strong topological insulator.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Shao J,Beaufils C,Kolmogorov AN

doi

10.1038/srep28369

subject

Has Abstract

pub_date

2016-07-08 00:00:00

pages

28369

issn

2045-2322

pii

srep28369

journal_volume

6

pub_type

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