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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.24206 |
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| _version_ | 1866909813447852032 |
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| author | Xi, Zhucong Liu, Abby Chen, Xiaobo Li, Meng Zakharov, Dmitri N. Yang, Judith C. Goldman, Rachel S. Qi, Liang |
| author_facet | Xi, Zhucong Liu, Abby Chen, Xiaobo Li, Meng Zakharov, Dmitri N. Yang, Judith C. Goldman, Rachel S. Qi, Liang |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_24206 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The role of the solid-melt interface in accelerating the self-catalyzed growth kinetics of III-V semiconductors Xi, Zhucong Liu, Abby Chen, Xiaobo Li, Meng Zakharov, Dmitri N. Yang, Judith C. Goldman, Rachel S. Qi, Liang Materials Science 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. |
| title | The role of the solid-melt interface in accelerating the self-catalyzed growth kinetics of III-V semiconductors |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.24206 |