# The role of the solid-melt interface in accelerating the self-catalyzed growth kinetics of III-V semiconductors

Source: [The role of the solid-melt interface in accelerating the self-catalyzed growth kinetics of III-V semiconductors](<https://www.sota2.com/research/paper/68fa4c101e209131ce94a5a8>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-25T08:37:06.246Z

Authors: Zhucong Xi, Abby Liu, Xiaobo Chen, Meng Li, Dmitri N. Zakharov, Judith C. Yang, Rachel S. Goldman, Liang Qi

Published: 2025-09-29T02:40:46.000Z

## Abstract

Solid-melt interfaces play a pivotal role in governing crystal growth and metal-mediated epitaxy of gallium nitride (GaN) and other semiconductor materials. Using atomistic simulations based on machine-learning interatomic potentials (MLIPs), we uncover that multiple layers of Ga atoms at the GaN-Ga melt interface form structurally ordered and electronically charged configurations that are critical for the growth kinetics of GaN. These ordered layers modulate the free energy landscape (FEL) for N adsorption and substantially reduce the migration barriers for N at the interface compared to a clean GaN surface. Leveraging these interfacial energetics, kinetic Monte Carlo (KMC) simulations reveal that GaN growth follows a diffusion-controlled, layer-by-layer mechanism, with the FEL for N adsorption emerging as the rate-limiting factor. By incorporating facet-specific FELs and the diffusivity/solubility of N in Ga melt, we develop a predictive, fitting-free transport model that estimates facet-dependent growth rates in the range of ~0.01 to 0.04 nm/s, in agreement with experimental growth rates observed in GaN nanoparticles synthesized by Ga-mediated molecular beam epitaxy (MBE). This multiscale framework offers a generalizable and quantitative approach to link atomic-scale ordering and interfacial energetics to macroscopic phenomena, providing actionable insights for the rational design of metal-mediated epitaxial processes.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/2509.24206>)

[PDF](<https://arxiv.org/pdf/2509.24206.pdf>)