A first-principle density functional study of metal doped ZnO buckyball structure for electronic applications

Abstract The nanostructured ZnO Buckyball (ZnOBB) and Al-doped ZnO Buckyball (ZnOBB: Al) has been optimized and their electronic properties were studied using the first-principle density functional theory (DFT) approach. The study includes the structural and electronic analysis of the system, done by observing the variation in the bond length, cell volume, Density of States (DOS) and Partial Density of States (PDOS). The DOS analysis provides information about Fermi level and bandgap while its further study with PDOS furnished an understanding of the orbitals which are contributing to the overall transition of electrons in the material. The optimized structure of ZnOBB: Al consists of dopant Al placed in the position of one of the Zn atoms in the cage of ZnOBB. Undoped ZnOBB showed a bandgap value ~1.5 eV, while ZnOBB: Al showed an increased bandgap value ~3.25 eV, which is attributed to the reduction in the size of ZnOBB after doping. This work proposes a doping mechanism, which may further explain the modifications of the bandgap. ZnOBB structure is itself a very contemporary topic of research and such kind of alteration in the bandgap with doping increases its applications in optoelectronic devices.