Impact of Nd Doping on Electronic, Optical, and Magnetic Properties of ZnO: A GGA + U Study.
Qiao WuGaihui LiuHuihui ShiBohang ZhangJing NingTingting ShaoSuqin XueFuchun ZhangPublished in: Molecules (Basel, Switzerland) (2023)
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 the intensity increased, 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.
Keyphrases
- visible light
- quantum dots
- room temperature
- molecularly imprinted
- highly efficient
- high resolution
- reduced graphene oxide
- heavy metals
- ionic liquid
- dna damage
- density functional theory
- metal organic framework
- perovskite solar cells
- risk assessment
- mouse model
- solid phase extraction
- oxidative stress
- nucleic acid
- single molecule