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arXiv · 1910.03413

LAN -- A materials notation for 2D layered assemblies

Georgios A. Tritsaris·Yiqi Xie·Alexander M. Rush·Stephen Carr·Marios Mattheakis·Efthimios Kaxiras
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Abstract

Two-dimensional (2D) layered materials offer intriguing possibilities for novel physics and applications. Before any attempt at exploring the materials space in a systematic fashion, or combining insights from theory, computation and experiment, a formal description of information about an assembly of arbitrary composition is required. Here, we introduce a domain-generic notation that is used to describe the space of 2D layered materials from monolayers to twisted assemblies of arbitrary composition, existent or not-yet-fabricated. The notation corresponds to a theoretical materials concept of stepwise assembly of layered structures using a sequence of rotation, vertical stacking, and other operations on individual 2D layers. Its scope is demonstrated with a number of example structures using common single-layer materials as building blocks. This work overall aims to contribute to the systematic codification, capture and transfer of materials knowledge in the area of 2D layered materials.

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Georgios A. Tritsaris, Yiqi Xie, Alexander M. Rush, Stephen Carr, Marios Mattheakis, Efthimios Kaxiras. 2019-10-08. LAN -- A materials notation for 2D layered assemblies. https://doi.org/10.1021/acs.jcim.0c00630

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