Abstract 2D Ga2O3 nanosheet with ultra-high carrier mobility and wide bandgap has gained extensively interests due to its great potential in next generation of solar-bind photodetectors, high-power devices, and gas sensors. However, the study of the stability and air-resistance of Ga2O3 nanosheet is scare up to now. Herein, we investigate the stability and electronic properties of Ga2O3 in air through first-principles calculations. It is found that O2 molecule can physisorb on Ga2O3 nanosheet with the binding energy of −0.12 eV, while it is very hard to dissociate spontaneously due to an extremely high dissociation energy barrier of 4.78 eV. The O2 molecule physisorption can introduce extra energy levels in the bandgap and affect the optical properties of Ga2O3 nanosheet. While H2O molecule adsorption has weak effects on the structural and electronic properties of Ga2O3 nanosheet. The high air-resistance of Ga2O3 nanosheet is attributed to the strong charge transfer between the Ga and O ions, which avoids the surplus electrons induced by the dangling bonds to interact with foreign molecules. These theoretical results indicate Ga2O3 nanosheet has extremely high stability to resist oxidation and humid environment, which is a very promising next-generation 2D material for high-power and ultraviolet applications.

中文翻译：

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从第一性原理计算研究二维Ga2O3纳米片在空气中的稳定性和电子性质

摘要 具有超高载流子迁移率和宽带隙的二维 Ga2O3 纳米片因其在下一代太阳能结合光电探测器、高功率器件和气体传感器方面的巨大潜力而​​受到广泛关注。然而，目前对 Ga2O3 纳米片的稳定性和耐气性的研究还很少。在此，我们通过第一性原理计算研究了 Ga2O3 在空气中的稳定性和电子特性。发现O2分子可以物理吸附在Ga2O3纳米片上，结合能为-0.12 eV，而由于4.78 eV的极高解离能垒，很难自发解离。O2 分子物理吸附可以在带隙中引入额外的能级并影响 Ga2O3 纳米片的光学特性。而 H2O 分子吸附对 Ga2O3 纳米片的结构和电子性质的影响很小。Ga2O3 纳米片的高空气阻力归因于 Ga 和 O 离子之间的强电荷转移，避免了由悬空键引起的多余电子与外来分子相互作用。这些理论结果表明，Ga2O3 纳米片具有极高的抗氧化和潮湿环境的稳定性，是一种非常有前途的用于高功率和紫外线应用的下一代二维材料。