A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies

Abstract

The exfoliation energy - quantifying the energy required to extract a two-dimensional (2D) sheet from the surface of a bulk material - is a key parameter determining the synthesizability of 2D compounds. Here, using ab initio calculations, we present a new group of non-van der Waals 2D materials derived from non-layered crystals which exhibit ultra low exfoliation energies. In particular for sulfides, surface relaxations are essential to correctly describe the associated energy gain needed to obtain reliable results. Taking into account long-range dispersive interactions has only a minor effect on the energetics and ultimately proves that the exfoliation energies are close to the ones of traditional van der Waals bound 2D compounds. The candidates with the lowest energies, 2D SbTlO${}_3$ and MnNaCl${}_3$, exhibit appealing electronic, potential topological, and magnetic features as evident from the calculated band structures making these systems an attractive platform for fundamental and applied nanoscience.

23 pages, 14 figures

References in corpus (14)

• Two Dimensional Atomic Crystals
• Magnetic 2D materials and heterostructures
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• 2D Materials for Future Heterogeneous Electronics
• Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations
• A RESTful API for exchanging Materials Data in the AFLOWLIB.org consortium
• First-principles prediction of high Curie temperature for ferromagnetic bcc-Co and bcc-FeCo alloys and its relevance to tunneling magnetoresistance
• Data-driven quest for two-dimensional non-van der Waals materials
• Prediction of phonon-mediated superconductivity with high critical temperature in the two-dimensional topological semimetal W2N3
• aflow.org: A Web Ecosystem of Databases, Software and Tools
• Apparent Ferromagnetism in Exfoliated Ultra-thin Pyrite Sheets
• aflow++: a C++ framework for autonomous materials design
• High-refractive index and mechanically cleavable non-van der Waals InGaS3
• Automated coordination corrected enthalpies with AFLOW-CCE

Cited by in corpus (4)

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• Non-van der Waals Heterostructures
• High-Throughput Prediction of Exfoliable Non-van der Waals Materials from a Universal Potential