Electronic structure calculations of twisted multi-layer graphene superlattices
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{
"metadata": {
"is_last": true,
"version": 1,
"title": "Electronic structure calculations of twisted multi-layer graphene superlattices",
"keywords": [
"Graphene",
"2D layered materials",
"High-throughput calculations",
"Tight binding band structures",
"Machine learning",
"Twistronics",
"Quantum devices"
],
"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. ",
"license": "Creative Commons Attribution 4.0 International",
"references": [
{
"url": "",
"type": "Journal reference",
"citation": "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)",
"comment": "",
"doi": "10.1088/2053-1583/ab8f62"
},
{
"url": "https://arxiv.org/abs/2001.11633",
"type": "Preprint",
"citation": "G. A. Tritsaris, S. Carr, Z. Zhu, Y. Xie, S. B. Torrisi, J. Tang, M. Mattheakis, D. Larson, E. Kaxiras, arXiv:2001.11633 (2020)",
"comment": "",
"doi": ""
},
{
"url": "",
"type": "Journal reference",
"citation": "G. A. Tritsaris, Y. Xie, A. M. Rush, S. Carr, M. Mattheakis, and E. Kaxiras, J. Chem. Inf. Model. (2020)",
"comment": "Paper in which a materials notation for 2D layered assemblies is described.",
"doi": "10.1021/acs.jcim.0c00630"
},
{
"url": "http://twistronics.tritsaris.eu",
"comment": "Interactive visualization of tight binding band structures of twisted multi-layer graphene superlattices.",
"citation": "G. A. Tritsaris, Twistronics on demand. http://twistronics.tritsaris.eu",
"type": "Website"
}
],
"doi": "10.24435/materialscloud:2020.0050/v1",
"conceptrecid": "388",
"publication_date": "May 04, 2020, 00:00:00",
"edited_by": 13,
"_oai": {
"id": "oai:materialscloud.org:389"
},
"contributors": [
{
"affiliations": [
"John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA"
],
"email": "gtritsaris@seas.harvard.edu",
"familyname": "Tritsaris",
"givennames": "Georgios A."
},
{
"affiliations": [
"Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
],
"familyname": "Carr",
"givennames": "Stephen"
},
{
"affiliations": [
"Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
],
"familyname": "Zhu",
"givennames": "Ziyan"
},
{
"affiliations": [
"John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA"
],
"familyname": "Xie",
"givennames": "Yiqi"
},
{
"affiliations": [
"Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
],
"familyname": "Torrisi",
"givennames": "Steven B."
},
{
"affiliations": [
"Department of Physics, Nanjing University, Nanjing, 210093, China"
],
"familyname": "Tang",
"givennames": "Jing"
},
{
"affiliations": [
"John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA"
],
"familyname": "Mattheakis",
"givennames": "Marios"
},
{
"affiliations": [
"Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
],
"familyname": "Larson",
"givennames": "Daniel"
},
{
"affiliations": [
"Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
],
"email": "kaxiras@physics.harvard.edu",
"familyname": "Kaxiras",
"givennames": "Efthimios"
}
],
"owner": 13,
"license_addendum": "",
"mcid": "2020.0050/v1",
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"description": "Tight binding band structures of twisted multi-layer graphene superlattices.",
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],
"id": "389",
"status": "published"
},
"revision": 3,
"updated": "2020-06-23T21:41:37.353338+00:00",
"created": "2020-05-12T13:54:00.781478+00:00",
"id": "389"
}