Density Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes

Abstract

We report a density functional theory study of ZnO cluster doped with Eu and Mg along with native point defects using the generalized gradient approximation including the Hubbard parameter. The Zn atomic positions are found to be energetically more favorable doping sites than O. The Eu has a lower formation energy than Zn and O vacancies, helps in lowering the formation energy of point defects and induces spin polarization. Mg is less favorable dopant energetically and is not inducing any magnetism in the cluster. Presence of Eu and point defects along with Mg can help in sustaining spin polarization, implying that transition metal and rare earth dopant is a favorable combination to invoke desirable properties in ZnO based materials. Eu-Eu doping pair prefers ferromagnetic orientation and a spin flip is induced by Eu in the Eu-Mg configuration. Further, Eu doping increases the value of static refractive index and optical absorption in the UV region compared to the undoped ZnO cluster.

Novel Chain and Ribbon ZnO Nanoporous Crystalline Phases in Cubic Lattice

“…The stable atomic cluster has been attracted great interest recently not only as an ultimate particle with properties controlled by its shape and even size but also as the promoting possibility to reassembling it into a novel class of material structure—nanoporous crystalline polymorph—while it serves as primary building blocks. [ 7,8,41,42 ] Phases formed by this approach maybe potentially applied in atomic transports, [ 43 ] in possible forming superconducting states, [ 44,45 ] or in thermoelectric by double bubble nesting cages, [ 45,46 ] or in enhanced magnetic and optical absorption by doping with transition metal, [ 47,48 ] in photovoltaic by enhancing the separation of electron–hole pair, [ 17 ] and so on. The trend of the “magic” clusters assembling motif has continued to form the low‐dimensional phases toward tailoring properties or functionalities [ 24-26,42 ] using various structure prediction.…”

Theoretical study of nickel-doped zinc oxide interaction with methylene blue and methyl orange using DFT methods

“…In this study, a ZnO cluster with 12 oxygen or zinc atoms was used, as reported by other researchers [31][32][33]. The (ZnO) 12 cluster is used because it has a stable geometry with a cage-like structure, and as a results, the (ZnO) 12 cluster geometry is a good precursor for studying doped-ZnO [29].…”

Evolution of the atomic and electronic structures of CuO clusters: a comprehensive study using the DFT approach

“…Transition metal oxide clusters and in particular late transition metal oxide clusters of 3d elements are least understood due to their complicated electronic structure and the large number of competing atomic structures. In recent times, various transition metal oxide clusters such as FeO, [1][2][3][4] NiO, 5,6 CoO, 7,8 ZnO, [9][10][11] etc. have been investigated to understand their role in the field of catalysis, supercapacitors, semiconductors, fuel cells, sensors, etc.…”