High throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds
arXiv:2201.09977 · doi:10.1038/s41597-022-01292-8
Abstract
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow for materials design integrating an inverse design approach and a Bayesian inference optimization. We use the prediction of SS prototypes for spintronic applications as an illustrative example of the proposed workflow. The prediction process starts with the establishment of the design principles (the physical mechanism behind the target properties), that are used as filters for materials screening, and followed by density functional theory (DFT) calculations. Applying this process to the C2DB database, we identify and classify 358 2D materials according to SS type at the valence and/or conduction bands. The Bayesian optimization captures trends that are used for the rationalized design of 2D materials with the ideal conditions of band gap and SS for potential spintronics applications. Our workflow can be applied to any other material property.
Manuscript: 506 pages
References in corpus (10)
- Magnetic Control of Valley Pseudospin in Monolayer WSe2
- Valley Zeeman Effect in Elementary Optical Excitations of a Monolayer WSe2
- Breaking of valley degeneracy by magnetic field in monolayer MoSe2
- Van der Waals heterostructures for spintronics and opto-spintronics
- Valley Splitting and Polarization by the Zeeman Effect in Monolayer MoSe2
- Emergence of ferroelectricity and spin-valley properties in two-dimensional honeycomb binary compounds
- Rashba-like spin splitting along three momentum directions in trigonal layered PtBi2
- Machine Learning Study of the Magnetic Ordering in 2D Materials
- The Rashba Scale: Emergence of Band Anti-Crossing as a Design Principle for Materials with Large Rashba coefficient
- Gate control of spin-layer-locking FETs and application to monolayer LuIO