八面体
材料科学
扩散
镓
吸附
四面体
密度泛函理论
结晶学
化学物理
异质结
扩散阻挡层
铝
表面扩散
氧化物
纳米技术
物理化学
计算化学
热力学
晶体结构
冶金
化学
物理
光电子学
图层(电子)
作者
Mengen Wang,Sai Mu,Chris G. Van de Walle
标识
DOI:10.1021/acsami.0c22737
摘要
Epitaxial growth of aluminum gallium oxide is important for forming heterojunctions on Ga2O3 for high power electronics applications. We use density functional theory to explore the co-adsorption of Al, Ga, and O adatoms on the Ga2O3(010) surface and the surface reconstructions during the growth of the alloy. We find that Al can adsorb in tetrahedral sites in many of the reconstructions. The migration barrier escaping from a tetrahedral site to an octahedral site is 1.72 eV for an Al adatom and 0.56 eV for a Ga adatom, indicating that Al diffusion is much more restricted than Ga diffusion on the surface. Our findings indicate that kinetic limitations are responsible for Al occupying both octahedral and tetrahedral sites in (AlxGa1–x)2O3, in spite of the fact that thermodynamically the octahedral site is preferred.
科研通智能强力驱动
Strongly Powered by AbleSci AI