3D atomic structure determination with ultrashort-pulse MeV electron diffraction

TL;DR

This paper demonstrates that MeV electron diffraction with ultrashort pulses can determine 3D atomic structures of materials with high accuracy, including hydrogen positions, from thicker samples than traditional methods.

Contribution

It introduces the use of MeV electron diffraction with ultrashort pulses for ab initio 3D atomic structure determination, expanding applicability to thicker and radiation-sensitive samples.

Findings

Successful structure determination of muscovite and $1T-TaS_2$

Accurate hydrogen atom position refinement

Enhanced penetration depth enabling thicker sample analysis

Abstract

Understanding structure at the atomic scale is fundamental for the development of materials with improved properties. Compared to other probes providing atomic resolution, electrons offer the strongest interaction in combination with minimal radiation damage. Here, we report the successful implementation of MeV electron diffraction for ab initio 3D structure determination at atomic resolution. Using ultrashort electron pulses from the REGAE accelerator, we obtained high-quality diffraction data from muscovite and $1T-TaS_2$, enabling structure refinements according to the dynamical scattering theory and the accurate determination of hydrogen atom positions. The increased penetration depth of MeV electrons allows for structure determination from samples significantly thicker than those typically applicable in electron diffraction. These findings establish MeV electron diffraction as a viable approach for investigating a broad range of materials, including nanostructures and radiation-sensitive compounds, and open up new opportunities for in-situ and time-resolved experiments.