Theoretical Study of GaN/BP van der Waals Nanocomposites with Strain-Enhanced Electronic and Optical Properties for Optoelectronic Applications

Construction of van der Waals (vdW) nanocomposites can advance two-dimensional (2D) materials with desired properties and significantly widen their applications. Based on first-principles calculations, we verify that a gallium nitride/boron phosphide (GaN/BP) vdW nanocomposite is a direct-gap semiconductor with type-I band alignment. The nanocomposite shows significant optical properties in the visible and near-ultraviolet regions. Additionally, the bandgap, band edge positions, and optical absorption of the GaN/BP nanocomposite can be tuned by in-plane biaxial strains. A biaxial tensile strain with a strength of 3% can induce the type-II band alignment in the GaN/BP nanocomposite, which results in effective separation of the photogenerated charge carriers. Meanwhile, the application of biaxial strain can also significantly enhance the optical absorption of the GaN/BP nanocomposite in the near-infrared and visible regions. Furthermore, we show that the adjustment of interlayer coupling is also an effective way to modulate the electronic and optical properties of the GaN/BP nanocomposite. Our studies reveal the potential application of the GaN/BP nanocomposite in optoelectronic devices.