2019/12/19 by Kamal Choudhary, Choudhary, Kamal, Kevin F. Garrity +11
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Advanced Electron Microscopy Techniques and Applications #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Force Microscopy Techniques and Applications #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1912.09027
openalex publication_date 2019/12/19 · openalex created_date 2019/12/26 · openalex updated_date 2026/07/28
We introduce the first systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains data for 716 exfoliable 2D materials. Examples of the five possible Bravais lattice types for 2D materials and their Fourier-transforms are discussed. All the computational STM images generated in this work will be made available on the JARVIS-DFT website (https://www.ctcms.nist.gov/~knc6/JVASP.html). We find excellent qualitative agreement between the computational and experimental STM images for selected materials. As a first example application of this database, we train a convolution neural network (CNN) model to identify Bravais lattices from the STM images. We believe the model can aid high-throughput experimental data analysis. These computational STM images can directly aid the identification of phases, analyzing defects and lattice-distortions in experimental STM images, as well as be incorporated in the autonomous experiment workflows.