Modulating the surface band levels and transportation of β-Ga₂O₃ is vital to realize a high-performance β-Ga₂O₃ device, since the optoelectronic performance of the β-Ga₂O₃ device is greatly limited by the transportation barrier of β-Ga₂O₃ surface. Here, First-principles calculation results shows that, the up-bending conduction band of β-Ga₂O₃ surface can be transformed into down-bending with two-dimensional electron gas (2DEG)-like character upon forming β-Ga₂O₃/h-XN (X = B, Al, Ga) heterostructures, which can be further modulated and controlled by the external E-filed further. The band bending for β-Ga₂O₃/h-BN shows a variation tendency of “reduce slightly → reduce significantly → enhance”; while that of β-Ga₂O₃/h-AlN and β-Ga₂O₃/h-GaN shows a variation tendency of “enhance → reduce → enhance” when the external E-filed ranges from negative to positive value. Because these heterostructures show different charge transfers, tunneling barriers and built-in E-filed. Consequently, the type-II band alignment of β-Ga₂O₃/h-BN turns into type-I, while that of β-Ga₂O₃/h-AlN and β-Ga₂O₃/h-GaN change into reversed type-II character. In addition, 2DEG-like characters in these heterostructures are almost disappeared when the β-Ga₂O₃ surface is passivated by hydrogen due to the significantly reduced charge transfer. These findings provide a guideline to design and modulate the surface band levels and carrier transportation for the high-performance β-Ga₂O₃ device.

调制β -Ga ₂ O ₃的表面能带能级和输运对于实现高性能β -Ga ₂ O _{3器件至关重要，因为}β -Ga ₂ O ₃器件的光电性能受到输运势垒的极大限制β -Ga ₂ O ₃表面。这里，第一性原理计算结果表明，β -Ga ₂ O _{3的上弯导带}在形成β -Ga ₂ O ₃ / h -XN (X = B, Al, Ga)异质结构时，表面可以转化为具有二维电子气（2DEG）特征的下弯曲，可以进一步调制和控制通过外部电子归档进一步。β -Ga ₂ O ₃ / h -BN的能带弯曲呈现出“轻微降低→显着降低→增强”的变化趋势；而β -Ga ₂ O ₃ / h -AlN和β -Ga ₂ O ₃ / h-当外部电场从负值到正值时，GaN表现出“增强→降低→增强”的变化趋势。因为这些异质结构表现出不同的电荷转移、隧道势垒和内置电子场。因此， β -Ga ₂ O ₃ / h -BN的II型能带排列变为I型，而β -Ga ₂ O ₃ / h -AlN和β -Ga ₂ O ₃ / h -GaN的能带排列发生变化转变为反转的 II 型性格。此外，当β -Ga ₂由于显着减少的电荷转移，O _{3表面被氢钝化。}这些发现为设计和调节高性能β -Ga ₂ O ₃器件的表面能带能级和载流子传输提供了指导。