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

TL;DR

This paper presents a simulation program for RHEED patterns based on Ewald construction, enabling better interpretation of complex diffraction patterns for various surface structures in surface science.

Contribution

The authors developed a GUI-based simulation tool that accurately models RHEED patterns using Ewald construction, accommodating complex surface reconstructions and domains.

Findings

Simulation results match experimental patterns closely.

The program effectively handles various surface reconstructions.

It enhances analysis of thin film growth and surface structures.

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.