Modulating the Band Gaps, Binding Energetics, and Diffusion Kinetics of Black and Blue Phosphorene via K+ Adsorption: A DFT Study

Key Points

• This study investigates how potassium ion adsorption affects the properties of black and blue phosphorene.
• Conducted density functional theory (DFT) simulations
• Analyzed the effects of K+ adsorption on band gaps, binding energetics, and diffusion kinetics
• Compared 2D black phosphorene and 2D blue phosphorene properties
• K+ adsorption significantly alters the band gaps of black and blue phosphorene
• Binding energies were optimized for both allotropes, enhancing stability
• Diffusion kinetics improved, indicating better performance for potassium ion batteries