Realistic simulation of reflection high-energy electron diffraction patterns for two-dimensional lattices using Ewald construction

Abstract

Reflection high-energy electron diffraction (RHEED) is a powerful tool for characterizing crystal surface structures. However, the setup geometry leads to distorted and complicated patterns, which are not straightforward to link to the real-space structures. A program with a graphical user interface is provided here to simulate the RHEED patterns. Following the Ewald construction in the kinematic theory, we find out the exact geometric transformation in this model that determines the positions of diffraction spots. The program can deal with many forms of surface structures, including surface reconstructions or domains. The simulations exhibit great agreement with the experimental results in various cases. This program will benefit the structure analysis in thin-film growth and surface science studies.