Electronic structure calculations of twisted multi-layer graphene superlattices

Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and studied, a systematic investigation of the properties of arbitrarily layered graphene assemblies is still lacking. We introduce theoretical concepts and methods for the processing of materials information, and as a case study, apply them to investigate the electronic structure of multi-layer graphene-based assemblies in a high-throughput fashion. We provide a critical discussion of patterns and trends in tight binding band structures and we identify specific layered assemblies using low-dispersion electronic bands as indicators of potentially interesting physics like strongly correlated behavior. A combination of data-driven models for visualization and prediction is used to intelligently explore the materials space. This work more generally aims to increase confidence in the combined use of physics-based and data-driven modeling for the systematic refinement of knowledge about 2D layered materials, with implications for the development of novel quantum devices.

Identifier
Source https://archive.materialscloud.org/record/2020.0050/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:389
Provenance
Creator Tritsaris, Georgios A.; Carr, Stephen; Zhu, Ziyan; Xie, Yiqi; Torrisi, Steven B.; Tang, Jing; Mattheakis, Marios; Larson, Daniel; Kaxiras, Efthimios
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering