Computational Synthesis of Substrates by Crystal Cleavage

Kavli Affiliate: Kyle Shen

| First 5 Authors: Joshua T. Paul, Alice Galdi, Christopher Parzyck, Kyle Shen, Richard G. Hennig

| Summary:

The discovery of novel substrate materials has been dominated by trial and
error, opening the opportunity for a systematic search. To identify stable
crystal surfaces, we generate bonding networks for materials from the Materials
Project database with one to five atoms in the primitive unit cell. For
three-dimensional crystals in this set, we systematically break up to three
bonds in the bonding network of the primitive cell. Successful cleavage reduces
the bonding network to two periodic dimensions, creating a layer of the cleaved
crystal. We identify 4,693 unique cleavage surfaces across 2,133 bulk crystals,
4,626 of which have a maximum Miller index of 1. To characterize the likelihood
of cleavage and the thermodynamic stability of the cleaved surfaces, we create
monolayers of these surfaces and calculate the work of cleavage and the
partially-relaxed surface energy using density functional theory to discover
3,991 potential substrates, 2,307 of which do not contain f-valence electrons
and 2,183 of which are derived from a bulk precursor with an entry in the
Inorganic Crystal Structure Database. Following, we identify distinct trends in
the work of cleavage of these layers and relate them to metallic and
covalent/ionic bonding of the three-dimensional precursor. We also assembled a
database of commercially available substrates and show that the database of
predicted substrates significantly enhances the diversity and range of the
distribution of electronic properties and lattice parameters, providing
opportunities for the epitaxial growth of many materials. We illustrate the
potential impact of the substrate database by identifying several new epitaxial
substrates for the transparent conductor BaSnO3, which exhibit low cleavage
energies and result in strains an order of magnitude lower than currently used

| Search Query: ArXiv Query: search_query=au:”Kyle Shen”&id_list=&start=0&max_results=3

Read More