We present PyAtoms, an interactive open-source software that rapidly simulates atomic-scale scanning tunneling microscopy (STM) and other scanning probe microscopy (SPM) images of two-dimensional (2D) layered materials, moir\'{e} systems, and superlattices. Rooted in a Fourier-space description of ideal atomic lattice images, PyAtoms is a Python-based graphical user interface (GUI) with robust capabilities for tuning lattice parameters (lattice constants, strain, number of layers, twist angles) and STM imaging parameters (pixels, scan size, scan angle) and provides time estimates for spectroscopic measurements. These capabilities allow users to efficiently plan time-consuming STM experiments. We provide an overview of PyAtoms' current features, describe its underlying mathematical principles, and then demonstrate simulations of several 2D materials including graphene with variable sublattice asymmetry, twisted tri-layer graphene moir\'{e} systems, and several charge- and bond-density wave systems.
@article{arxiv.2412.18332,
title = {PyAtoms: An interactive tool for simulating atomic scanning tunneling microscopy images of 2D materials, moir\'e systems and superlattices},
author = {Asari G. Prado and Morgaine I. Mandigo-Stoba and Kuan-Yu Wey and Setayesh Nekarae and Abraham Enriquez-Ibarra and Sarah Bañuelos and Andrew Nguyen and Christopher Gutiérrez},
journal= {arXiv preprint arXiv:2412.18332},
year = {2025}
}
Comments
11 pages, 7 figures. Version 3: Added more experimental data and references