materialscloud:2020.0050/v1
Published May 4, 2020 | Version v1
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Electronic structure calculations of twisted multi-layer graphene superlattices

Creators

  • 1. John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
  • 2. Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA
  • 3. Department of Physics, Nanjing University, Nanjing, 210093, China

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Description

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.

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References

Journal reference
G. A. Tritsaris, S. Carr, Z. Zhu, Y. Xie, S. B. Torrisi, J. Tang, M. Mattheakis, D. Larson, E. Kaxiras, 2D Mater. 7, 035028 (2020), doi: 10.1088/2053-1583/ab8f62

Preprint
G. A. Tritsaris, S. Carr, Z. Zhu, Y. Xie, S. B. Torrisi, J. Tang, M. Mattheakis, D. Larson, E. Kaxiras, arXiv:2001.11633 (2020)

Journal reference (Paper in which a materials notation for 2D layered assemblies is described.)
G. A. Tritsaris, Y. Xie, A. M. Rush, S. Carr, M. Mattheakis, and E. Kaxiras, J. Chem. Inf. Model. (2020), doi: 10.1021/acs.jcim.0c00630

Website (Interactive visualization of tight binding band structures of twisted multi-layer graphene superlattices.)
G. A. Tritsaris, Twistronics on demand. http://twistronics.tritsaris.eu