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Data Publication: Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures

Nihei, Anastasiia; Friedrich, Rico

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    <subfield code="a">&lt;p&gt;This repository contains the computational data supporting the publication &amp;quot;Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures.&amp;quot; by A. Nihei and R. Friedrich. The dataset, hosted on RODARE, encompasses all heterostructure calculations performed in the study.&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;Repository Structure&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;The dataset is systematically organized into five primary directories:&lt;/p&gt;

&lt;p&gt;Non-vdW/ &amp;ndash; Contains computational results for sandwich-like heterostructures composed of three non-van der Waals (non-vdW) components.&lt;br&gt;
VdW_non-vdW/ &amp;ndash; Contains computational results for sandwich-like heterostructures composed of two vdW and one non-vdW components.&lt;br&gt;
Non-vdW_bilayers/ &amp;ndash; Contains computational results for bilayer heterostructures calculated on the same level of theory as sandwich-like heterostructures for direct comparison.&lt;br&gt;
Single_layers/ &amp;ndash; Contains computational results for single layers, required for binding energy calculations.&lt;br&gt;
BS_comparison/ - Contains additional computations needed for analysing band structures of bi- and trilayers.&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&lt;strong&gt;Computational Data Organization&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;# Sandwich-like Heterostructures&lt;/p&gt;

&lt;p&gt;In Non-vdW/ and VdW_non-vdW/ folders the heterostructure is named after the components of which it consists. Each subdirectory contains calculations with two levels of theory (D3 (read PBE(+U)+D3) or SCAN+rVV10).&amp;nbsp;&lt;br&gt;
Within each SCAN+rVV10/ directory, the following subdirectories are provided:&lt;br&gt;
&amp;nbsp; &amp;nbsp; BANDS_DOS_PBE/ &amp;ndash; Contains electronic band structure calculations performed using PBE(+U) on geometries relaxed with SCAN+rVV10.&lt;br&gt;
&amp;nbsp; &amp;nbsp; DOS/ &amp;ndash; Contains static calculations performed using SCAN+rVV10 to obtain the density of states (DOS).&amp;nbsp;&lt;br&gt;
For magnetic systems, calculations are provided for antiferromagnetic (AFM) and, where available, ferromagnetic (FM) configurations.&lt;/p&gt;

&lt;p&gt;For the Fe2O3_MoS2 case each heterostructure is identified by a systematic naming scheme, structured as follows:&lt;/p&gt;

&lt;p&gt;Component1_Component2_NumberOfAtoms_TwistAngle_Strain_StructureNumber&lt;/p&gt;

&lt;p&gt;, where&lt;/p&gt;

&lt;p&gt;NumberOfAtoms - Total number of atoms in the unit cell&lt;br&gt;
TwistAngle &amp;ndash; Twist angle (degrees) between 2D components&lt;br&gt;
Strain &amp;ndash; Initial strain applied to individual components in the resulting heterostructure&lt;br&gt;
StructureNumber &amp;ndash; Heterostructure number, assigned by the tool, with which it was generated&lt;/p&gt;

&lt;p&gt;# Bilayers and Single Layers&lt;/p&gt;

&lt;p&gt;Calculations for individual layers in Single_layers/ and bilayer heterostructures in Non-vdW_bilayers/ are stored in directories named according to the constituent components and the level of theory used.&lt;br&gt;
The naming conventions are:&lt;br&gt;
&amp;nbsp; &amp;nbsp; Single layers: Component_Method&lt;br&gt;
&amp;nbsp; &amp;nbsp; Bilayers: Component1_Component2_Method&lt;br&gt;
The Method field indicates the level of theory used: D3 or SCAN+rVV10. Here, D3 denotes calculations performed using PBE(+U)+D3 dispersion correction.&lt;/p&gt;

&lt;p&gt;# Band Structure Comparisons&lt;/p&gt;

&lt;p&gt;The BS_comparison/ directory contains band structure calculations for single layers of Cr2O3 and Rh2O3, as well as Cr2O3/Fe2O3 and Cr2O3/Rh2O3 bilayers.&amp;nbsp;&lt;br&gt;
All these calculations were performed using PBE(+U) on structures previously relaxed with SCAN+rVV10.&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&lt;strong&gt;Additional Data Organization&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;Some directories contain the following subdirectories:&lt;/p&gt;

&lt;p&gt;BANDS_DOS/ &amp;ndash; Computed electronic band structures and density of states (DOS).&lt;br&gt;
CHGdiff/&amp;nbsp; &amp;ndash; Charge density difference calculations obtained by subtracting the charge densities of the isolated components from the charge density of the corresponding heterostructure, using static calculations.&lt;br&gt;
In the CHGdiff/ directory names, the suffixes _bottom and _top indicate whether the static calculation of an isolated layer corresponds to the bottom or top layer, respectively, of the sandwich-like heterostructure.&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&lt;strong&gt;Methodology&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;The bilayer heterostructures used in this study originate from the previous publication [1]:&lt;/p&gt;

&lt;p&gt;https://doi.org/10.1016/j.actamat.2026.122370&lt;/p&gt;

&lt;p&gt;The primary data for these systems can be obtained via the following link:&lt;/p&gt;

&lt;p&gt;https://doi.org/10.14278/rodare.4653&lt;/p&gt;

&lt;p&gt;All heterostructures are generated by a custom &amp;ldquo;hetbuilder&amp;rdquo; implementation of the coincidence lattice method within the AFLOW software for materials design [2].&amp;nbsp; The AFLOW internal automatic determination of k-point sets is used in conjunction with an extension for 2D systems enabling only in-plane sampling. Further information will be available in the publication&amp;nbsp;[3].&lt;/p&gt;

&lt;p&gt;The dataset enables reproducibility of the results presented in the associated publication.&lt;/p&gt;

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Publication date:
October 23, 2026
DOI:
10.14278/rodare.5111

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Keyword(s):
2D materials non-van der Waals compounds heterostructures interface design magnetism computational materials science data-driven research
Related identifiers:
Cites:
10.1016/j.actamat.2026.122370, 10.14278/rodare.4653
Identical to:
https://www.hzdr.de/publications/Publ-44166
References:
10.1021/acs.nanolett.1c03841, 10.1002/aelm.202201112, 10.14278/rodare.1421, 10.14278/rodare.1852
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License (for files):
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