2021/12/07 by Tara M. Boland, Boland, Tara M., Arunima K. Singh +1
Materials Science · #2D Materials and Applications #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2112.03900
openalex publication_date 2021/12/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
2D materials find promising applications in next-generation devices, however,\nlarge-scale, low-defect, and reproducible synthesis of 2D materials remains a\nchallenging task. To assist in the selection of suitable substrates for the\nsynthesis of as-yet hypothetical 2D materials, we have developed an open-source\nhigh-throughput workflow package, Hetero2d, that searches for low-lattice\nmismatched substrate surfaces for any 2D material and determines the stability\nof these 2D-substrate heterostructures using density functional theory (DFT)\nsimulations. Hetero2d automates the generation of 2D-substrate\nheterostructures, the creation of DFT input files, the submission and\nmonitoring of computational jobs on supercomputing facilities, and the storage\nof relevant parameters alongside the post-processed results in a MongoDB\ndatabase. We demonstrate the capability of Hetero2d in identifying stable\n2D-substrate heterostructures for four 2D materials, namely 2H-MoS2, 1T-\nand 2H-NbO2, and hexagonal-ZnTe, considering 50 cubic elemental\nsubstrates. We find Cu, Hf, Mn, Nd, Ni, Pd, Re, Rh, Sc, Ta, Ti, V, W, Y, and Zr\nsubstrates sufficiently stabilize the formation energies of these 2D materials,\nwith binding energies in the range of ~0.1 - 0.6 eV/atom. Upon examining the\nz-separation, the charge transfer, and the electronic density of states at\nthe 2D-substrate interface, we find a covalent type bonding at the interface\nwhich suggests that these substrates can be used as contact materials for the\n2D materials. Hetero2d (https://github.com/cmdlab/Hetero2d) is available on\nGitHub as an open-source package under the GNU license.\n