AI 中文总结
本研究通过杂化泛函计算构建符合电子计数规则的模型，揭示α/β-Ga₂O₃与κ/β-Ga₂O₃相异质结为Ⅱ型交错带对齐，探讨应变影响并给出局域态密度图，为相关器件设计提供指导。
AI 中文摘要
Ga₂O₃相异质结材料正成为深紫外光电子学领域极具潜力的候选材料。本研究采用杂化泛函计算方法，对α/β-Ga₂O₃与κ/β-Ga₂O₃相异质结的带阶展开研究，构建了符合电子计数规则的显式、真实的异质结 slab 模型。计算表明，α/β-Ga₂O₃与κ/β-Ga₂O₃相异质结形成了Ⅱ型交错带对齐结构，其中α-Ga₂O₃和κ-Ga₂O₃的价带边与导带边均高于β-Ga₂O₃的对应能级；同时探讨了应变对带对齐的影响，给出了空间分辨的局域态密度图，清晰揭示了界面电子结构。这些结果为Ga₂O₃相异质结的物理性质提供了宝贵见解，为未来器件设计工作提供了指导。
英文摘要
Ga$_2$O$_3$ phase heterojunction materials are emerging as promising candidates for deep-ultraviolet optoelectronics. Here, the band offsets at the $α$/$β$-Ga$_2$O$_3$ and $κ$/$β$-Ga$_2$O$_3$ phase heterojunctions are investigated through hybrid functional calculations. Explicit, realistic slab models that satisfy electron counting rules are constructed for the heterojunctions. Our calculations demonstrate that a type-II staggered band alignment forms at the $α$/$β$-Ga$_2$O$_3$ and $κ$/$β$-Ga$_2$O$_3$ phase heterojunctions, where both the valence and conduction band edges of $α$-Ga$_2$O$_3$ and $κ$-Ga$_2$O$_3$ are higher than those of $β$-Ga$_2$O$_3$. Strain effects on the band alignment are also discussed. Spatially resolved local density of states maps are presented, clearly revealing the interfacial electronic structures. These results provide valuable insights into the physical properties of Ga$_2$O$_3$ phase heterojunctions, offering guidance for future device design efforts.
