Dopant site occupancy determined by core-loss-filtered, position-averaged convergent beam electron diffraction

TL;DR

This paper introduces a method using core-loss-filtered PACBED patterns combined with simulations to determine dopant site occupancy in crystals, enhancing accuracy over traditional measurement techniques.

Contribution

It presents a novel approach that integrates core-loss-filtered PACBED with simulation-based analysis to quantify dopant site occupancy in materials.

Findings

Core-loss-filtered PACBED patterns can be used to measure dopant site occupancy.

Simulation comparison improves quantification accuracy.

Method overcomes limitations of pure measurement-based strategies.

Abstract

In the elastic scattering regime, probe position-averaged convergent beam electron diffraction (PACBED) patterns have proven robust for estimating specimen thickness and mistilt. Through simulation, we show that core-loss-filtered PACBED patterns can be used to measure the site occupancy of a small concentration of dopants in an otherwise known crystal structure. By leveraging the reciprocity between scanning and conventional transmission electron microscopy, we interpret core-loss PACBED patterns using a strategy traditionally used for determining dopant concentrations via energy dispersive X-ray spectroscopy. We show that differences in the interaction range of different elements hinder a purely measurement-based quantification strategy, but that this can be overcome through comparison with simulations that generalize the Cliff-Lorimer k-factors.