Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

Area of Science:

• Computational materials science
• Nanotechnology
• Surface science

Background:

• Focused electron beam-induced deposition (FEBID) is a key nanofabrication technique.
• Understanding the fundamental mechanisms of FEBID is crucial for advancing nanofabrication.
• Atomistic simulations offer insights into nanoscale processes.

Purpose of the Study:

• To develop and present a detailed computational protocol for atomistic simulations of nanostructure formation during FEBID.
• To provide insights into the mechanisms of electron-induced precursor fragmentation and nanostructure growth.
• To establish a general methodology applicable to various precursors, substrates, and irradiation conditions.

Main Methods:

• Irradiation-driven molecular dynamics (IDMD) simulations using MBN Explorer and MBN Studio.
• Application of the protocol to simulate FEBID of Pt(PF3)4 on a SiO2 surface.
• Analysis of simulation results for spatially resolved metal content, height, and growth rate.

Main Results:

• Detailed atomistic insights into the nucleation, aggregation, and growth of platinum nanostructures.
• Identification of processes driving the initial phase of nanostructure formation in FEBID.
• Generation of reference data for experimental characterization of FEBID-grown nanostructures.

Conclusions:

• The developed IDMD protocol provides a powerful tool for simulating FEBID processes.
• The methodology offers valuable insights into the fundamental mechanisms of nanostructure formation.
• This approach can be extended to other electron beam-based nanofabrication techniques.