BCN monolayers with high theoretical capacity as anode materials for lithium-ion batteries: first-principles calculations.

The search for new anode materials with high lithium-ion battery (LIB) capacity has attracted considerable attention due to the increasing need for electrical power. Here, we utilized first-principles calculations to develop a honeycomb-structured BCN monolayer, which exhibits an ultra-high Li-ion storage capacity of 2244 mA h g as an anode material for LIBs. Furthermore, the calculations show that the BCN monolayer has a comparatively small diffusion barrier of 0.

Halide Double Perovskites CsPdBrI with Tunable Bandgaps for Solar Cells.

Inorganic lead-free vacancy-ordered double perovskites with the chemical formula ABX are promising candidates to overcome Pb-based organic-inorganic perovskite's toxicity and instability issues. We designed the mixed-halide double perovskites CsPdBrI by halogen anions substitution. The structure, stability, and electronic and photoelectric properties were explored using density functional theory (DFT).