Molecular Dynamics Simulation of Aluminum Nitride Deposition: Temperature Effects and Energy Analysis
DOI:
https://doi.org/10.54536/ajmp.v1i1.6595Keywords:
Aluminum Nitride (Aln), Atom Retention, Crystalline Structure, Energy Evolution, Molecular Dynamics (Md), Surface Interactions, Temperature Effects, Thin Film DepositionAbstract
This study employs classical molecular dynamics (MD) simulations to investigate the temperature-dependent behavior of aluminum nitride (AlN) thin-film deposition on a crystalline AlN substrate. Using the LAMMPS simulation package and a Tersoff potential, 4000 atoms (Al:N = 1:1) were alternately injected toward the substrate at varying temperatures ranging from 1000 K to 2000 K, with each atom possessing ~0.17 eV of kinetic energy. The simulation system comprises 10,800 atoms in the substrate, divided into fixed, thermostatted, and free regions to mimic realistic energy dissipation during deposition. Atom retention, structural ordering, and energy evolution were closely monitored throughout a 10,000 ps deposition period.Results show a strong correlation between temperature and atom incorporation efficiency. Lower temperatures promoted high retention but resulted in limited surface diffusion and poor crystallinity. Intermediate temperatures (1400 K–1600 K) yielded the highest quality bilayer growth due to a balance between adatom mobility and surface bonding. Higher temperatures led to atom desorption and structural disorder. Energy analysis revealed periodic fluctuations in potential and kinetic energy consistent with deposition events and thermal relaxation.This work identifies the optimal thermal window for AlN film growth and demonstrates the utility of MD in capturing the atomistic mechanisms governing epitaxial deposition. The insights contribute to a deeper understanding of growth kinetics and guide experimental optimization of deposition conditions for high-performance AlN-based devices.
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