Wu, Q.; Liu, G.; Shi, H.; Zhang, B.; Ning, J.; Shao, T.; Xue, S.; Zhang, F. Impact of Nd Doping on Electronic, Optical, and Magnetic Properties of ZnO: A GGA + U Study. Molecules2023, 28, 7416.
Wu, Q.; Liu, G.; Shi, H.; Zhang, B.; Ning, J.; Shao, T.; Xue, S.; Zhang, F. Impact of Nd Doping on Electronic, Optical, and Magnetic Properties of ZnO: A GGA + U Study. Molecules 2023, 28, 7416.
Wu, Q.; Liu, G.; Shi, H.; Zhang, B.; Ning, J.; Shao, T.; Xue, S.; Zhang, F. Impact of Nd Doping on Electronic, Optical, and Magnetic Properties of ZnO: A GGA + U Study. Molecules2023, 28, 7416.
Wu, Q.; Liu, G.; Shi, H.; Zhang, B.; Ning, J.; Shao, T.; Xue, S.; Zhang, F. Impact of Nd Doping on Electronic, Optical, and Magnetic Properties of ZnO: A GGA + U Study. Molecules 2023, 28, 7416.
Abstract
The electronic, optical, and magnetic properties of Nd-doped ZnO systems were calculated using the DFT/GGA+U method. According to the results, the Nd dopant causes lattice parameter expansion, negative formation energy, and bandgap narrowing, resulting in the formation of an n-type degenerate semiconductor. Overlapping of the generated impurity and Fermi levels results in a significant trap effect that prevents electron-hole recombination. The absorption spectrum demonstrates a redshift in the visible region and improved intensity, leading to enhanced photocatalytic performance. The Nd-doped ZnO system displays ferromagnetic, with FM coupling due to strong spd-f hybridization through magnetic exchange interaction between the Nd-4f state and O-2p, Zn-4s, and Zn-3p states. These findings imply that Nd-doped ZnO may be a promising material for DMS spintronic devices.
Keywords
ZnO; First-principle; Magnetic properties; Optical properties; Rare earth element
Subject
Physical Sciences, Atomic and Molecular Physics
Copyright:
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