Electronegativity regulation on opt-electronic properties of non van der Waals two-dimensional material: Ga₂O₃

Two-dimensional (2D) Ga₂O₃ has broaden the horizon for opt-electronic devices due to its more superior properties than bulk. Further controlling its properties with effective methods in manufacturing process becomes the key of development. In this work, we present the importance of electronegativity resulting from different terminations and dopants under strains on opt-electronic properties of 2D Ga₂O₃. With different levels of deformation, the binding energy, vacancy formation energy, and doping energy can change significantly. The electronic properties including band gaps can be effectively tuned by different elements resulting from the difference of electronegativities. Factors including terminations and dopants under strains result in noticeable changes for optical and electronic characteristics. Different terminations can lead to unequal behaviors of dielectric functions and optical properties, while peaks from all dopants emerge in infrared and visible regions. These calculations can be used as a guidance to search for suitable opt-electronic properties during design and development of flexible devices based on 2D Ga₂O₃ materials.