CMD30 FisMat2023 - Submission - View

Abstract title: What can high throughput studies bring to the table: Constructing a database of 2500 Van der Waals homobilayers
Submitting author: Sahar Pakdel
Affiliation: CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark
Affiliation Address: 2800 Kgs. Lyngby, Denmark
Country: Denmark
Other authors and affiliations:
Abstract
Density functional calculations have proven to be a useful tool in predicting materials properties and guiding experiments by reducing the required experimental time and shedding light on the underlying physics of measured properties. High-throughput screening of materials enables the prediction of materials with interesting properties or expand the family of known materials to optimize an interesting measured property. More over, by providing a large dataset of calculated properties, patterns in materials behaviour can be identified and used to predict additional properties in an accelerated manner. Additionally, the dataset can guide efforts on materials growth by shedding light on the relative stability of similar structures and suggesting experimental methods to verify atomic structures. For instance, different crystal symmetries can introduce varying properties in materials, which can be used to identify underlying structures (detected in several experimental techniques including Raman spectroscopy and ARPES) and design materials for specific applications.Here I will showcase what high throughput studies can offer by elaborating on our database of van der Waals homobilayers. Stacking two-dimensional monolayers into van der Waals (vdW) heterostructures offers new opportunities to design structures with physical properties beyond the underlying monolayer building blocks. Homobilayers are highly susceptible to external stimuli (such as perpendicular electric fields), and the relative layer displacement introduces a novel degree of freedom. Both effects open new opportunities for engineering materials properties. In this study, we use an automated density functional theory (DFT)-based workflow to stack all known monolayers in all possible (non-twisted) stacking configurations. We validate the approach by comparing it to experimentally observed stacking orders and compute a range of electronic, magnetic, and vibrational properties for them. Studying the electronic structure of over 2500 homobilayers, variations in electronic band gap sizes and types from monolayer to bilayer and among different stable bilayer stackings are discussed. In particular, our calculations reveal 126 direct band semiconductors composed of monolayers with indirect gap. Studying relative energies of the FM and AFM order of stable bilayers of over 250 magnetic monolayers, we determine the preferable magnetic configuration in low temperatures. We further identify bilayers that support two or more (meta)stable stackings with different magnetic or electrical properties, making them candidates for the emerging field of slidetronics.