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

Liuhua Mu; Shiqi Sheng; Weijie Kong; Xiaoyan Li

doi:10.1039/d6cp00489j

January 1, 2026Physical Chemistry Chemical Physics

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

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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

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Implication

DFT study examines potassium ion adsorption effects on phosphorene's properties, suggesting potential for energy storage applications.

Abstract

Two-dimensional (2D) phosphorene allotropes, particularly 2D black phosphorene (2D-BlackP) and 2D blue phosphorene (2D-BlueP), are emerging as promising anode materials for next-generation potassium ion batteries (PIBs) due to their high...

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Mu et al. (2026) studied this question.

synapsesocial.com/papers/6a1a827f0307b78509434263 https://doi.org/10.1039/d6cp00489j

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

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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