RESUMO
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.
RESUMO
We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX3 (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties. Calculations show that all four materials have good stability, modulus of elasticity, hardness and wear resistance. Additionally, CsPbX3 demonstrates a vertical electron leap and serves as a semiconductor material with direct band gaps of 3.600 eV, 3.111 eV, 2.538 eV and 2.085 eV. In examining its optical properties, we observed that the real and imaginary components of the dielectric function exhibit peaks within the low-energy range. Furthermore, the dielectric function gradually decreases as the photon energy increases. The absorption spectrum reveals that the CsPbX3 material exhibits the highest UV light absorption, and as X changes (with the increase in atomic radius within the halogen group of elements), the light absorption undergoes a red shift, becoming stronger and enhancing light utilization. These properties underscore the material's potential for application in microelectronic and optoelectronic device production. Moreover, they provide a theoretical reference for future investigations into CsPbX3 materials.
RESUMO
Finding effective strategies to design efficient photocatalysts and decompose refractory organic compounds in wastewater is a challenging problem. Herein, by coupling element doping and constructing heterostructures, S-scheme CdS QDs/La-Bi2WO6 (CS/LBWO) photocatalysts are designed and synthesized by a simple hydrothermal method. As a result, the RhB degradation efficiency of the optimized 5% CS/LBWO reached 99% within 70 min of illumination with excellent stability and recyclability. CS/LBWO shows improvement in the adsorption range of visible light and promotes electron-hole pair generation/migration/separation, attributing the superior degradation performance. The degradation RhB mechanism is proposed by a free radical capture experiment, electron paramagnetic resonance, and high-performance liquid chromatography-mass spectrometry results, indicating that h+ and â¢O2 - play a significant role during four degradation processes: de-ethylation, chromophore cleavage, ring opening, and mineralization. Based on in situ irradiated X-ray photoelectron spectroscopy, Mulliken electronegativity theory, and the work function results, the S-scheme heterojunction of CS/LBWO promotes the transfer of photogenerated electron-hole pairs and promotes the generation of reactive radicals. This work not only reports that 5% CS/LBWO is a promising photocatalyst for degradation experiments but also provides an approach to design advanced photocatalysts by coupling element doping and constructing heterostructures.
