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2D materials find promising applications in next-generation devices, however,large-scale, low-defect, and reproducible synthesis of 2D materials remains achallenging task. To assist in the selection of suitable substrates for thesynthesis of as-yet hypothetical 2D materials, we have developed an open-sourcehigh-throughput workflow package, $Hetero2d$, that searches for low-latticemismatched substrate surfaces for any 2D material and determines the stabilityof these 2D-substrate heterostructures using density functional theory (DFT)simulations. $Hetero2d$ automates the generation of 2D-substrateheterostructures, the creation of DFT input files, the submission andmonitoring of computational jobs on supercomputing facilities, and the storageof relevant parameters alongside the post-processed results in a MongoDBdatabase. We demonstrate the capability of $Hetero2d$ in identifying stable2D-substrate heterostructures for four 2D materials, namely $2H$-MoS$_2$, $1T$-and $2H$-NbO$_2$, and hexagonal-ZnTe, considering 50 cubic elementalsubstrates. We find Cu, Hf, Mn, Nd, Ni, Pd, Re, Rh, Sc, Ta, Ti, V, W, Y, and Zrsubstrates sufficiently stabilize the formation energies of these 2D materials,with binding energies in the range of ~0.1 - 0.6 eV/atom. Upon examining the$z$-separation, the charge transfer, and the electronic density of states atthe 2D-substrate interface, we find a covalent type bonding at the interfacewhich suggests that these substrates can be used as contact materials for the2D materials. $Hetero2d$ (https://github.com/cmdlab/Hetero2d) is available onGitHub as an open-source package under the GNU license.

Computational Synthesis of 2D Materials: A High-throughput Approach to Materials Design