First-Principles Investigation of Monolayer Sc₂Se₂X₂ (X = Cl, Br) as a High-Performance Photocatalyst for Efficient Water Splitting

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 27, 2025

Two-dimensional materials hold substantial promise for photocatalytic water splitting, primarily due to their unique structural properties and high-efficiency light absorption. However, finding such applicable poses a huge challenge because there are many strict requirements meet. In this study, we employ first-principles calculations design evaluate two monolayers, Sc2Se2X2 (X = Cl, Br), highlighting potential as high-performance photocatalysts. these exhibit low activation energy barriers water-splitting redox reactions, which facilitate high catalytic performance. The photogenerated electric field promotes oxygen adsorption, accelerating the overall reaction. structural, mechanical, dynamical, thermodynamic stabilities of confirmed through comprehensive analyses. With band gaps 2.65 2.40 eV, respectively, meet gap splitting. Furthermore, prominent characteristic is significantly electron mobility along y-axis, reaching 26,560.74 17,634.01 cm2 V-1 s-1, far surpasses hole mobility. This effectively reduces electron-hole recombination enhances solar-to-hydrogen efficiencies 13.60% 20.58%, surpass 10% threshold required commercial applications. These findings indicate that monolayer Br) has great theoretical

Язык: Английский

Monolayer Ytei for Photocatalytic Water Splitting

Опубликована: Янв. 1, 2025

Язык: Английский