Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

摘要: Using density functional theory (DFT) based electronic structure calculations, the effects of morphology semiconducting nanostructures on magnetic interaction between two dopant atoms as well a possibility tuning band gaps have been studied in case bi-doped (ZnO)24 with impurity 3d late transition metals-Mn, Fe, Co, Ni, and Cu. To explore effect, three different structures host nano-system, having degrees spatial confinement, considered: dimensional nanosheet, one nanotube, finite cage-shaped nanocluster. The present study employs hybrid to accurately describe all systems. It is shown here that coupling remains mostly anti-ferromagnetic course changing from sheet geometry systems, except for energetically most stable bi-Mn doping, which shows ferromagnetic decreasing aspect ratio system. effect shape change, however, has significant overall gap variations both pristine irrespective nature provides means easy tunability their optoelectronic properties.