Eur. Phys. J. B (2022) 95: 100
https://doi.org/10.1140/epjb/s10051-022-00355-4

Regular Article - Solid State and Materials

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

¹ College of Physics Science and Technology, Xinjiang University, 830046, Urumqi, People’s Republic of China
² Xinjiang Key Laboratory of Solid State Physics and Devices, 830046, Urumqi, People’s Republic of China
³ School of Physics and Electronics, Central South University, 410083, Changsha, People’s Republic of China

^e dhm@xju.edu.cn

Received: 19 December 2021
Accepted: 17 May 2022
Published online: 25 June 2022

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.