Effect of interface distance on the electronic properties and optical properties of GaAs/BN novel two-dimensional materials: First-principle calculation

Abstract The effect of different distances on the electronic and optical properties of GaAs/BN heterostructure is investigated by using first-principles calculations based on the density functional theory. Our results show that the distance of 3.0 A is the most stable structure of GaAs/BN heterostructure. It had smaller band gap as compare with other GaAs/BN pattern with different interlayer distances (h2.6, h2.8, h3.2, h3.4, h3.6 and h3.8). In addition, we find that the electronic properties of GaAs/BN heterostructure can be altered by tuning the interface distance, strain and electric field strength. The absorption coefficient, conductivity and loss spectroscopy of GaAs/BN heterostructure show a strong peak in the ultraviolet light region, demonstrating that GaAs/BN has evident enhancement under the ultraviolet light region and outstanding ultraviolet absorption capability. The present work may provide a novel material that has potential application in nanodevices.