研究目的
Investigating the growth mechanism of GaN (0001) using the Metal-Organic Vapor-Phase Epitaxy (MOVPE), focusing on the decomposition of NH3 and the incorporation of N on the Ga-rich GaN (0001) surface.
研究成果
The study reveals a new growth mechanism for GaN using MOVPE, where NH3 decomposition and N incorporation on the Ga-rich GaN (0001) surface are catalyzed by the growing surface. The activation barriers for these processes are found to be small, making them feasible under typical growth conditions. This mechanism provides insights into the atom-scale processes involved in GaN epitaxial growth.
研究不足
The study is theoretical and based on DFT calculations, which may not fully capture all experimental conditions and complexities of the MOVPE process. The focus is on Ga-rich GaN (0001) surfaces under N2 carrier gas conditions, and the findings may not directly apply to other conditions or surfaces.
1：Experimental Design and Method Selection:
The study employs density functional theory (DFT) to investigate the growth mechanism of GaN (0001) using MOVPE. The real space density functional theory (RSDFT) package is used for calculations, with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional and norm-conserving pseudo-potentials.
2：Sample Selection and Data Sources:
A periodic slab of six double layers of GaN with 15 ? of vacuum between slabs is used for surface calculation. A (2×2) supercell and a (3×3×1) k-point corresponding to the supercell are employed.
3：List of Experimental Equipment and Materials:
The RSDFT package for calculations, with a cutoff energy set at 73 Ry.
4：Experimental Procedures and Operational Workflow:
The upper four bilayers and adatoms are allowed to relax until the force exerted on each atom is less than 5×10-4 Hartree/a.u. The bottom two bilayers and pseudohydrogens are kept fixed to mimic bulk-like behavior.
5：Data Analysis Methods:
The hyper plane constraint (HPC) method is used to study the reaction pathways and calculate the corresponding activation barriers.
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