The electronic and electrochemical investigations of a Na-adsorbed BC₂N/Blue phosphorene van der Waals heterostructure show that it may operate as a promising anode material for sodium-ion batteries.

Undoped and B-doped CaTiO ₃ Semiconductor Perovskite is investigated by the Density Functional Theory (DFT) and Boltzman transport theory (BoltzTraP) using full potential linearized augmented plane wave (FP-LAPW) method with GGA-PBE approximation. By incorporating B into CaTiO ₃ , the electrical band gap is effectively reduced, and adjusting the substitution atom type may regulate the degree of band gap reduction. As a result, the visible light absorption ability is increased. Our results indicate that all doped structures are highly absorbent and productive, with optical transition energy of between 2 and 4 eV. Temperature-dependent transport characteristics are also determined, which favors undoped CaTiO ₃ at room temperature and B-doped CaTiO ₃ at elevated ones.

We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide ($\mathrm{ZnO}:\mathrm{Al}/{\mathrm{MAPbI}}_3/{\mathrm{Fe}}_2{\mathrm{O}}_3$) as a potential photocatalyst. When excited with visible light, this heterostructure is demonstrated to achieve a high hydrogen production yield via a z-scheme photocatalysis mechanism. The ${\mathrm{Fe}}_2{\mathrm{O}}_3$: ${\mathrm{MAPbI}}_3$ heterojunction plays the role of an electron donor, favoring the hydrogen evolution reaction (HER), and the $\mathrm{ZnO}:\mathrm{Al}$ compound acts as a shield against ions, preventing the surface degradation of ${\mathrm{MAPbI}}_3$ during the reaction, hence improving the charge transfer in the electrolyte. Moreover, our findings indicate that the $\mathrm{ZnO}:\mathrm{Al}/{\mathrm{MAPbI}}_3$ heterostructure effectively enhances electrons/holes separation and reduces their recombination, which drastically improves the photocatalytic activity. Based on our calculations, our heterostructure yields a high hydrogen production rate, estimated to be $265.05 \mathsf{\mu }\mathrm{mol}/\mathrm{g}$ and $362.99 \mathsf{\mu }\mathrm{mol}/\mathrm{g}$, respectively, for a neutral pH and an acidic pH of 5. These theoretical yield values are very promising and provide interesting inputs for the development of stable halide perovskites known for their superlative photocatalytic properties.