A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

Abstract

The structural, electronic and optical properties of a new van der Waals heterostructure, C₂N/g-ZnO, composed of C₂N and g-ZnO monolayers with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point, are extensively studied using first-principles density functional theory calculations. The results indicate that the special optoelectronic properties of the constructed heterostructure mainly originate from the interlayer coupling and electron transfer between the C₂N and g-ZnO monolayers, and the photogenerated electrons and holes are located on the C₂N and g-ZnO layers, respectively, which reduces the recombination probability of the electron–hole pairs. According to Bader charge analysis, there are 0.029 electrons transferred from g-ZnO to C₂N to form a built-in electric field of ∼9.5 eV at the interface. Furthermore, the tunability of the electronic properties of the C₂N/g-ZnO heterostructure under vertical strain and electric field is explored. Under different strains, the type-II band alignment properties of the heterostructure are retained and the vertical compressive strain has a greater influence on the bandgap modulation than the vertical stretching strain. The implemented electric field also does not change the type-II band alignment but changes the bandgap of the heterostructure from 1.30 to 0.58 eV when the electric field strength varies from −0.6 to 0.6 V Å⁻¹. In addition, the absorption spectrum of the C₂N/g-ZnO heterostructure under solar light is also studied. The absorption range of the heterostructure varies from the ultraviolet to near-infrared region with the absorption intensity in the order of 10⁵ cm⁻¹. All of these studies indicate that the C₂N/g-ZnO heterostructure has excellent electronic and optical properties and promising applications in nanoelectronics and optoelectronics.