The energy band structure, density of states, and optical properties of monolayers of MoS₂ doped with alkaline earth metals (Be/Mg/Ca/Sr/Ba) are systematically studied based on first principles. The results indicate that all the doped systems have a great potential to be formed and structurally stable. In comparison to monolayer MoS₂, doping alkaline earth metals results in lattice distortions in the doped system. Therefore, the recombination of photogenerated hole–electron pairs is suppressed effectively. Simultaneously, the introduction of dopants reduces the band gap of the systems while creating impurity levels. Hence, the likelihood of electron transfer from the valence to the conduction band is enhanced, which means a reduction in the energy required for such a transfer. Moreover, doping monolayer MoS₂ with alkaline earth metals increases the static dielectric constant and enhances its polarizability. Notably, the Sr–MoS₂ system exhibits the highest value of static permittivity, demonstrating the strongest polarization capability. The doped systems exhibit a red-shifted absorption spectrum in the low-energy region. Consequently, the Be/Mg/Ca–MoS₂ systems demonstrate superior visible absorption properties and a favorable band gap, indicating their potential as photo-catalysts for water splitting.

The reasonable design of low-cost, high-activity single-atom catalysts (SACs) is crucial for achieving highly efficient electrochemical CO₂RR. In this study, we systematically explore, using density functional theory (DFT), the performance of transition metal (TM = Mn, Fe, Co, Ni, Cu, Zn)-doped defect-type hexagonal boron nitride (h-BN) SACs TM@B₋₁N (B vacancy) and TM@BN₋₁ (N vacancy) in both CO₂RR and the hydrogen evolution reaction (HER). Integrated crystal orbital Hamiltonian population (ICOHP) analysis reveals that these catalysts weaken the sp orbital hybridization of CO₂, which promotes the formation of radical-state intermediates and significantly reduces the energy barrier for the hydrogenation reaction. Therefore, these theoretical calculations indicate that the Mn, Fe, Co@B₋₁N, and Co@BN₋₁ systems demonstrate excellent CO₂ chemical adsorption properties. In the CO₂RR pathway, Mn@B₋₁N exhibits the lowest limiting potential (U_L = −0.524 V), and its higher d-band center (−0.334 eV), which aligns optimally with the adsorbate orbitals, highlights its excellent catalytic activity. Notably, Co@BN₋₁ exhibits the highest activity in HER, while U_L is −0.217 V. Furthermore, comparative analysis reveals that Mn@B₋₁N shows 16.4 times higher selectivity for CO₂RR than for HER. This study provides a theoretical framework for designing bifunctional SACs with selective reaction pathways. Mn@B₋₁N shows considerable potential for selective CO₂ conversion, while Co@BN₋₁ demonstrates promising prospects for efficient hydrogen production.

The discovery of two-dimensional magnetic materials paves the way for novel research directions and expands the applications of spintronics. In this study, we investigated the electronic structure and magnetic properties of the CrSe2 monolayer under different biaxial strains using first-principles calculations. Our results suggest that the ground state of the CrSe2 monolayer is both antiferromagnetic and metallic, with a Curie temperature of 76 K. Under a 6% tensile biaxial strain, the CrSe2 monolayer transitions from an antiferromagnetic ground state to a ferromagnetic state. Furthermore, the magnetization direction of the magnetic anisotropy energy transitions from the in-plane direction to the out-of-plane direction. Remarkably, the CrSe₂ monolayer exhibits a Curie temperature of 336 K at 12% tensile biaxial strain. Our study advances the understanding of the magnetic properties of the CrSe2 monolayer, highlighting its potential for future nanoelectronic applications.

Solar-driven photocatalysis has attracted increasing interest as an efficient and environmentally friendly approach for the mineralization of pollutants. In this work, carbon-doped g-C₃N₄/V_oBiOBr composites rich in oxygen vacancy (denoted as CCN/V_oBOB) were prepared by combining calcination with a solvothermal method, using glucose as the carbon source. The obtained composites were comprehensively characterized by XRD, TEM, and XPS to investigate their crystal structure, morphology, and surface chemical states, and their photocatalytic activity was evaluated through the degradation of organic pollutants. Among the prepared samples, 3.2 wt% CCN/V_oBOB exhibited the best photocatalytic performance, reaching 98% degradation of Rhodamine B (RhB) and 95% degradation of Methylene Blue (MB) within 90 min, which was significantly superior to that of V_oBOB and g-C₃N₄/V_oBOB. This enhanced activity can be attributed mainly to the synergistic effects of oxygen vacancy, carbon doping, and heterojunction construction. Their combined action not only regulates the band structure of V_oBOB effectively, but also greatly inhibits the recombination of photogenerated electron–hole pairs. These results were further supported by UV-Vis DRS and transient photocurrent measurements. Radical trapping experiments indicated that superoxide radicals (O₂⁻) were the dominant active species during the reaction. In addition, density functional theory (DFT) calculations provided further evidence for the above conclusions. On the basis of both experimental observations and theoretical analysis, a reasonable photocatalytic reaction mechanism was proposed. This work offers a useful strategy for designing highly efficient photocatalysts through the synergistic integration of oxygen vacancy, nonmetal doping, and heterojunction engineering, and thus promotes the application of photocatalytic technology in pollutant degradation.