Year: 2021
Type: article
Abstract: Two-dimensional (2D) layered materials offer a materials platform with potential applications from energy to information processing devices. Although some single- and few-layer forms of materials such as graphene and transition metal dichalcogenides have been realized and thoroughly studied, the space of arbitrary layered assemblies is still mostly unexplored. The main goal of this work is to demonstrate precise control of layered materials' electronic properties through careful choice of the constituent layers, their stacking, and relative orientation. Physics-based and AI-driven approaches for the automated planning, execution, and analysis of electronic structure calculations are applied to layered assemblies based on prototype one-dimensional (1D) materials and realistic 2D materials. We find it is possible to routinely generate moiré band structures in 1D with desired electronic characteristics such as a bandgap of any value within a large range, even with few layers and materials (here, four and six, respectively). We argue that this tunability extends to 2D materials by showing the essential physical ingredients are already evident in calculations of two-layer MoS2 and multi-layer graphene moiré assemblies.
Source: Applied Physics Reviews
DOI: 10.1063/5.0044511
Institutions: Harvard University, Brown University, Universidade Federal do ABC
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funders: National Science Foundation, U.S. Department of Energy, Harvard University, National Energy Research Scientific Computing Center, Fundação de Amparo à Pesquisa do Estado de São Paulo, Office of Science, Division of Materials Research, Basic Energy Sciences, FAS Division of Science, Harvard University
Awards: G122673668, G1286236842, G1286251239, RII Track-2 FEC: Harnessing the Data Revolution for the Quantum Leap: From Quantum Control to Quantum Materials, G1565946882, G1639952346, G1677143136, G1863003419, G30714459, G3083819904, G3226045097, Center for Integrated Quantum Materials, XSEDE 2.0: Integrating, Enabling and Enhancing National Cyberinfrastructure with Expanding Community Involvement, QPRESS: QUANTUM PRESS FOR NEXT-GENERATION QUANTUM INFORMATION PLATFORMS, G419881185, G42916606, G4382344593, G4501827968, G498139845, G5076365615, G5526299450, G5590740066, G6075373719, G650090426, G6597714080, G6806689448, QPRESS: QUANTUM PRESS FOR NEXT-GENERATION QUANTUM INFORMATION PLATFORMS, G8020487789, G8423653713, G8640644076, G875209366, G969889393
OpenAlex ID: W3146901712