Janus单层Bi8M2O16XY (M = Nb, Ta；X/Y = Cl, Br， I；X≠Y)高载流子迁移率光催化全水分解：第一性原理研究

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2025-03-16 Epub Date: 2025-01-20 DOI:10.1016/j.cplett.2025.141906

Kang Xu , Zhenhua Li , Xin Li , Ran Jia , Zhiqiang Wang , Xiaodi Huo , Dongyan Cao , Chunling Wang , Lei Xu

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摘要

开发具有整体水分解能力和高载流子迁移率的新型二维半导体是高效可见光驱动光催化的必要条件。在这里，我们设计了一种新颖的Janus多组分铋层半导体单层，Bi8M2O16XY (M = Nb, Ta；X/Y = Cl, Br， I；我们的研究结果表明，Bi8M2O16XY具有合适的能带边缘位置和强大的整体水分裂稳定性。通过改变卤素表面覆盖率，该材料实现了可调谐的内部电场（0.06-0.21 eV/Å）和带隙（2.40-2.89 eV），载流子迁移率达到~ 103 cm2 V−1 s−1。本研究促进了创新型多组分二维材料的发展。

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Janus monolayer Bi8M2O16XY (M = Nb, Ta; X/Y = Cl, Br, I; X ≠ Y) for photocatalytic overall water splitting with high carrier mobility: A first principles study

Developing novel 2D semiconductors with overall water splitting capacity and high carrier mobility is essential for efficient visible-light-driven photocatalysis. Here, we have designed a novel Janus multicomponent bismuth-layered semiconductor monolayer, Bi₈M₂O₁₆XY (M = Nb, Ta; X/Y = Cl, Br, I; X ≠ Y). Our findings demonstrate that Bi₈M₂O₁₆XY exhibits suitable band edge positions and robust stability for overall water splitting. By varying halogen surface coverages, this material achieves a tunable internal electric field (0.06–0.21 eV/Å) and bandgap (2.40–2.89 eV), with carrier mobility reaching ∼10³ cm² V⁻¹ s⁻¹. This study advances the development of innovative multicomponent 2D materials.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.