A density functional investigation of the doping modification of ZnO cluster-assembled nanowires

M. Cheng, X. Dai, B. Cao, F. Ouyang and H. Duan ()
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M. Cheng: Xinjiang University
X. Dai: Xinjiang University
B. Cao: Xinjiang University
F. Ouyang: Central South University
H. Duan: Xinjiang University

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 6, 1-9

Abstract: Abstract The geometrical and electronic structure characteristics of one-dimensional nanowires, assembled by Zn12O12 cage clusters, are systematically studied by density functional theory calculations. The effect of doping with 3d transition metals (Sc ~ Cu) on the modification of the electronic structure of Zn12O12 cluster assembled nanowires is analyzed and discussed. Compared to the direct bandgap semiconductor properties (with the bandgap of 3.87 eV) of Zn12O12 cluster-assembled nanowires, the results show that the system changes from the semiconducting to the metallic state when doped with Sc, Co, and Cu, while it becomes magnetic when doped with V, Cr, Mn, Fe, and Co. The optical absorption intensity of the system in the visible range can be significantly adjusted (enhanced) by doping. This provides an alternative reference way for the development of new materials in the field of nano-semiconductor optoelectronic devices and nano-magnetic materials with, potentially, important technological applications. Graphical abstract

Date: 2022
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DOI: 10.1140/epjb/s10051-022-00355-4

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