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Computational synthesis of substrates by crystal cleavage

Joshua Paul1,2, Alice Galdi3,4, Christopher Parzyck3, Kyle Shen3, Jared Maxson3, Richard Hennig1,2*

1 Department of Materials Science and Engineering, University of Florida, Gainesville, Florida, USA

2 Quantum Theory Project, University of Florida, Gainesville, Florida, USA

3 Department of Physics, Cornell University, Ithaca, New York, USA

4 Cornell Laboratory of Accelerator-Based Sciences and Educations, Cornell University, Ithaca, New York, USA

* Corresponding authors emails: rhennig@ufl.edu
DOI10.24435/materialscloud:tm-js [version v1]

Publication date: Jul 28, 2021

How to cite this record

Joshua Paul, Alice Galdi, Christopher Parzyck, Kyle Shen, Jared Maxson, Richard Hennig, Computational synthesis of substrates by crystal cleavage, Materials Cloud Archive 2021.121 (2021), doi: 10.24435/materialscloud:tm-js.


In order to identify novel substrate materials, we developed a high-throughput bond breaking algorithm. This algorithm takes a three-dimensional crystal as input, systematically breaks bonds, and checks if the bonding network has been reduced to two periodic directions. We apply this algorithm to Materials Project database and identify 4,693 symmetrically unique cleaved surfaces across 2,133 crystals. We then characterize the thermodynamic stability of these cleaved surfaces using the DFT software VASP, characterizing 3,991 surfaces as potential substrates with energy comparable to the experimentally used substrates (0001) AlN, ZnO, and CdS. This repository contains the structure files, setting files, pseudopotential choices, bulk precursor structure and MaterialsProject ID, and thermodynamic data for the substrates considered in this work.

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File name Size Description
10.8 MiB Database of computationally cleaved substrates generated during the cited work
86.5 KiB Structure files of experimentally available substrates cited in this work. List compiled by A. Galdi, C. Parzyk, and K. Shen. Files generated by J. Paul
957 Bytes Details of how the data is organized in both .zip files


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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high-throughput substrate lattice matching DFT VASP

Version history:

2021.121 (version v1) [This version] Jul 28, 2021 DOI10.24435/materialscloud:tm-js