LAN -- A materials notation for 2D layered assemblies


Georgios A. Tritsaris, Yiqi Xie, Alexander M. Rush, Stephen Carr, Marios Mattheakis, and Efthimios Kaxiras. 6/2020. “LAN -- A materials notation for 2D layered assemblies.” J. Chem. Inf. Model. . Publisher's Version Copy at
1910.03413.pdf2.3 MB


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.


Read about this work from social media articles at Harvard News & Events, PhysOrg , GrapheneCouncil, printedElectronics, nanowerk
Last updated on 10/05/2020