Cited by Two-dimensional SiH/In2XY (X, Y S, Se) van der Waals heterostructures for efficient water splitting photocatalysis: A DFT approach

DFT Investigation of a Direct Z-Scheme Photocatalyst for Overall Water Splitting: Janus Ga2SSe/Bi2O3 Van Der Waals Heterojunction DOI

Fan Yang, Pascal Boulet, Marie‐Christine Record

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Materials, Год журнала: 2025, Номер 18(7), С. 1648 - 1648

Опубликована: Апрель 3, 2025

Constructing van der Waals heterojunctions with excellent properties has attracted considerable attention in the field of photocatalytic water splitting. In this study, four patterns, coined A, B, C, and D Janus Ga2SSe/Bi2O3 (vdW) different stacking modes, were investigated using first-principles calculations. Their stability, electronic structure, optical analyzed detail. Among these, patterns A C demonstrate stable behavior operate as direct Z-scheme photocatalysts, exhibiting band gaps 1.83 eV 1.62 eV. addition, suitable edge positions make them effective for decomposition. The built-in electric across heterojunction interface effectively inhibits electron-hole recombination, thereby improving efficiency. absorption coefficients show that exhibit higher light intensity than Ga2SSe Bi2O3 monolayers, spanning from ultraviolet to visible range. corrected solar-to-hydrogen (STH) efficiencies are 13.60% 12.08%, respectively. application hydrostatic pressure biaxial tensile strain distinct effects on performance: preferentially enhances hydrogen evolution reaction (HER), while primarily improves oxygen (OER). Furthermore, exhibited enhanced UV-visible spectrum increasing pressure. Notably, a 1% results an improvement These hold great promise photocatalysts overall

Язык: Английский

Процитировано

Rational Design 2D Heterobilayers Transition-Metal Dichalcogenide and Their Janus for Efficient Water Splitting DOI