平面的
堆积
材料科学
杂质
半导体
晶体缺陷
Crystal(编程语言)
结晶学
带隙
平面(几何)
叠加断层
凝聚态物理
分子物理学
化学物理
位错
光电子学
化学
几何学
物理
计算机图形学(图像)
计算机科学
有机化学
数学
程序设计语言
作者
Qi Li,Xin Guan,Yu Zhong,Bo Fu,Yang Li,Na Lin
摘要
The β-Ga2O3 crystal is a significant ultrawide bandgap semiconductor with great potential in ultraviolet optoelectronics and high-power devices. Planar defects in β-Ga2O3 have been observed in experiments, but their structures, influences, formation mechanism, and controlling methods remain to be studied. We conducted a comprehensive study of β-Ga2O3 planar defects using density functional theory. We determined the atomic structures of planar defects (stacking faults and twins) on (100), (001), and (-201) planes in β-Ga2O3 crystals and calculated the formation energy and band structure of each defect. Our results indicate that the formation energy of stacking faults on the (100) plane and twins on the (100) and (-201) planes was extremely low, which explained why these planar defects were observed readily. We also studied the influence of common impurities (Si, Sn, Al, H) and vacancies in β-Ga2O3 crystals on the formation of these planar defects. Our findings revealed that specific impurities and vacancies could facilitate the formation of planar defects or even make them spontaneous. This research provides critical insights into the atomic structures of planar defects in β-Ga2O3, and explains why they form readily from the perspective of formation energy. These insights are important for future research into β-Ga2O3 defects.
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