Multiscale simulation of the focused electron beam induced deposition process

TL;DR

This paper introduces a multiscale computational approach combining Monte Carlo and molecular dynamics simulations to model the FEBID process at an atomistic level, providing detailed insights into nanostructure formation.

Contribution

It presents a novel multiscale simulation framework that accurately models the FEBID process, bridging the gap between experimental observations and molecular-level understanding.

Findings

Simulations match experimental nanomaterial composition.

Accurate prediction of microstructure and growth rate.

Provides detailed atomistic insights into FEBID mechanisms.

Abstract

Focused electron beam induced deposition (FEBID) is a powerful technique for 3D-printing of complex nanodevices. However, for resolutions below 10 nm, it struggles to control size, morphology and composition of the structures, due to a lack of molecular-level understanding of the underlying irradiation-driven chemistry (IDC). Computational modelling is a tool to comprehend and further optimise FEBID-related technologies. Here we utilise a novel multiscale methodology which couples Monte Carlo simulations for radiation transport with irradiation-driven molecular dynamics for simulating IDC with atomistic resolution. Through an in depth analysis of W(CO)$_6$ deposition on SiO$_2$ and its subsequent irradiation with electrons, we provide a comprehensive description of the FEBID process and its intrinsic operation. Our analysis reveals that these simulations deliver unprecedented results in modelling the FEBID process, demonstrating an excellent agreement with available experimental data of the simulated nanomaterial composition, microstructure and growth rate as a function of the primary beam parameters.