Analysis of Anisotropic Growth and Defect Development of Hexagonal GaN under Atomic Simulation

YH Wang and LX Li and TH Gao and Y Gao and YT Liu and Q Xie, CRYSTAL GROWTH & DESIGN, 23, 6876-6884 (2023).

DOI: 10.1021/acs.cgd.3c00701

The anisotropic differences during the induced growth ofgallium nitride crystals were investigated based on molecular dynamicssimulations. The microstructural evolution and defect structure formationmechanism during the anisotropic growth of crystals were investigatedin detail by inducing melt growth through solid-liquid modelingin three crystal orientations. Understandingthe formation mechanism of gallium nitride (GaN)crystals in different crystal orientations to optimize the crystalquality and improve device performance is important to achieving high-performancedevices. Despite significant advances in experimental techniques tostudy the microstructure and anisotropic differences during semiconductorcrystal growth, it is still difficult to dynamically observe the microstructureevolution during GaN crystal growth at the atomic level. In this paper,the anisotropic differences in the induced growth of GaN crystalsare investigated by means of molecular dynamics simulations. The resultsshow that the crystal defects in each crystal orientation show a decreasingtrend during induced growth. The generation and motion of dislocationsin the GaN crystals are anisotropic. The microstructure evolutionduring the anisotropic growth of crystals and the mechanism of defectstructure formation were investigated in detail by crystal-inducedmelt growth in three crystal orientations, and it was found that thecrystals grown in the 1 21 0 crystal orientation possessoptimal growth quality. These results show the growth mechanism ofGaN in different crystal orientations and provide theoretical guidancefor the preparation of high-quality GaN.

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