LAN: A Materials Notation for Two-Dimensional Layered Assemblies

Tritsaris, Georgios A.; Xie, Yiqi; Rush, Alexander M.; Carr, Stephen; Mattheakis, Marios; Kaxiras, Efthimios

doi:10.1021/acs.jcim.0c00630

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LAN: A Materials Notation for Two-Dimensional Layered Assemblies

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

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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 several 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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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY electronic structure layered materials layers two dimensional materials vesicles

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Tritsaris, Georgios A., Xie, Yiqi, Rush, Alexander M., Carr, Stephen, Mattheakis, Marios, Kaxiras, Efthimios. 2020-06-23. LAN: A Materials Notation for Two-Dimensional Layered Assemblies. https://doi.org/10.1021/acs.jcim.0c00630

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