First‑principles calculations of the electronic, and optical properties of a GaAs/AlAs van der Waals heterostructure

[Display omitted] •The new van der Waals (vdW) heterostructure is of great significance in improving the performance of photovoltaics, photocatalysis and optoelectronic devices, so it has aroused great interest.•In this work, first-principles calculations were used to study the structural stability, electronic and optical properties of the new GaAs/AlAs heterostructure.•Our results indicate that ABI with direct band gap characteristics is the most stable structure with a binding energy of −0.784 eV. It is worth mentioning that by controlling the interlayer spacing or applying external electric field and plane strain, the band gap of the heterostructure can be effectively adjusted. Compared with the isolated single layer, the light absorption of the GaAs/AlAs heterostructure is greatly improved. A strong absorption peak appears in the ultraviolet region, and the absorption region extends into the visible region. In this work, first-principles calculations are used to study the structural stability, electronic and optical properties of GaAs/AlAs heterostructures. The results show that by controlling the interlayer spacing or applying an external electric field and plane strain, the band gap of the heterostructure can be effectively adjusted, and direct-indirect band gap and semiconductor-metal transitions occurs during this process. Compared with isolated single layer, the absorbance of GaAs/AlAs heterostructure is greatly improved. The absorption area extends to the visible area. This shows that it can be used as a potential candidate for optoelectronic materials and optoelectronic devices.