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Using density functional theory (DFT) based electronic structurecalculations, the effects of morphology of semiconducting nano structures onthe magnetic interaction between two magnetic dopant atoms as well as apossibility of tuning band gaps have been studied in case of the bi-doped(ZnO)$_{24}$ nano structures with the impurity dopant atoms of the 3$d$ latetransition metals (TM) - Mn, Fe, Co, Ni and Cu. To explore the morphologyeffect, three different structures of the host (ZnO)$_{24}$ nano-system havingdifferent degrees of spatial confinement, have been considered : a twodimensional (2D) nanosheet, an one dimensional (1D) nanotube and a finitecage-shaped nanocluster. The present study employs hybrid density functionaltheory to accurately describe the electronic structure of all the systems. Itis shown here that the magnetic coupling between the two dopant atoms, remainsmostly anti-ferromagnetic in course of changing the morphology from the sheetgeometry to the cage-shaped geometry of the host systems, except for the caseof energetically most stable bi-Mn doping, which shows a transition fromferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio ofthe host system. The effect of the shape change, however, has a significanteffect on the overall band gap variations of both the pristine as well as allthe bi-doped systems, irrespective of the nature of the dopant atoms andprovides a means for easy tunability of their optoelectronic properties.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

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