  2D materials find promising applications in next-generation devices, however,
large-scale, low-defect, and reproducible synthesis of 2D materials remains a
challenging task. To assist in the selection of suitable substrates for the
synthesis of as-yet hypothetical 2D materials, we have developed an open-source
high-throughput workflow package, $Hetero2d$, that searches for low-lattice
mismatched substrate surfaces for any 2D material and determines the stability
of these 2D-substrate heterostructures using density functional theory (DFT)
simulations. $Hetero2d$ automates the generation of 2D-substrate
heterostructures, the creation of DFT input files, the submission and
monitoring of computational jobs on supercomputing facilities, and the storage
of relevant parameters alongside the post-processed results in a MongoDB
database. We demonstrate the capability of $Hetero2d$ in identifying stable
2D-substrate heterostructures for four 2D materials, namely $2H$-MoS$_2$, $1T$-
and $2H$-NbO$_2$, and hexagonal-ZnTe, considering 50 cubic elemental
substrates. We find Cu, Hf, Mn, Nd, Ni, Pd, Re, Rh, Sc, Ta, Ti, V, W, Y, and Zr
substrates 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 at
the 2D-substrate interface, we find a covalent type bonding at the interface
which suggests that these substrates can be used as contact materials for the
2D materials. $Hetero2d$ (https://github.com/cmdlab/Hetero2d) is available on
GitHub as an open-source package under the GNU license.
