Charge-optimized many-body interaction potential for AlN revisited to explore plasma-surface interactions

Area of Science:

• Materials Science
• Computational Physics
• Surface Science

Background:

• Accurate simulation of plasma-surface interactions is crucial for optimizing thin film deposition processes like sputtering.
• Existing reactive molecular dynamics (RMD) potentials for aluminum nitride (AlN) have limitations in describing surface interactions.
• Previous focus on bulk AlN potentials neglects essential surface phenomena such as particle emission and defect formation.

Purpose of the Study:

• To develop a revised charge-optimized many-body (COMB3) potential for AlN suitable for RMD simulations.
• To accurately describe plasma-surface interactions, including high-energy collisions and charge transport.
• To enable reliable investigation of ion bombardment effects on AlN surfaces.

Main Methods:

• Modification of the Ziegler-Biersack-Littmark potential and implementation of the QTE[Formula: see text] variable charge model.
• Reworking of the COMB3 potential parameterization using a self-adaptive evolution strategy within the GARFfield software.
• Consideration of multiple AlN surface structures (wurtzite, zinc blende, rock salt).

Main Results:

• A revised COMB3 AlN potential was successfully developed, incorporating improved descriptions of surface interactions.
• The new potential accurately models high-energy collisions and charge transport phenomena.
• Simulations demonstrated the potential's capability in studying ion bombardment-induced particle emission and point defect formation.

Conclusions:

• The revised COMB3 AlN potential is well-suited for accurate RMD investigations of plasma-surface interactions.
• This advancement facilitates a deeper understanding of sputtering deposition mechanisms for AlN thin films.
• The developed potential is a valuable tool for optimizing thin film growth and material properties.