A first principle investigation on the surface properties of β-Ga₂O₃ with a focus on the stability mechanism and electronic characteristics: GGA and hybrid DFT studies

β - Ga₂O₃ a transparent wide band gap semiconductor which has gained wide attention due to its suitability to a wide range of applications. Even though this is not a van der Waals material, it has shown that this material can be mechanically cleaved and exfoliated easily along favorable surfaces to make ultra-thin layers and used in device fabrications. One of the interesting properties of this material is that thin layers preserve the pristine bulk-like electronic properties, which makes it even more promising for applications in power devices. However, detail mechanism for such ultra-thin exfoliation is not known. Hence, a systematic study on the surface properties is essential. In this presentation, we have employed both GGA and HSE employed DFT to investigate surface properties. We are going to present our calculated surface stability, electronic band structures and electrons effective mass as a function of layer thickness for both (100)A and (100)B surfaces of this material. The understanding based on this study will provide a better control to fabricate thin film 2D devices.