Tuning the atomic structures and electronic properties of two-dimensional C60/ZnO materials via external impacts

Two-dimensional materials, ZnO monolayers, have attracted widespread concern due to their potential applications in electronics, optoelectronics, and sensors devices. However, the large band gaps restrict their practical applications. Herein, the effects of external impacts such as electric field/biaxial strain or layer thickness on the geometrical structures and electronic properties of C60/ZnO monolayers have been systematically investigated by first-principles calculations. Our calculated results show that C60/ZnO monolayers are energetically and mechanically stable, possessing semiconducting characteristics with a direct bandgap of approximately 0.802 eV (PBE) and 1.903 eV (HSE06) at the equilibrium state. Furthermore, the C60/ZnO monolayers exhibit a typical type-II band alignment, thereby meeting the requirement of photocatalyst to split water. In addition, by applying electric field or biaxial strain or changing the layer thickness, a switching between semiconductor and metal characteristic is observed in two dimensional C60/ZnO materials. Interestingly, the external impacts induce two-dimensional C60/ZnO materials transition from type-II to type-I alignment heterostructures. The tunable of electronic properties of two-dimensional C60/ZnO materials by applying electric field/biaxial strain or changing the layer thickness could release their great potential in nanoelectronic/optoelectronic devices.