The Photocatalytic Performance of JANUS SXSiN2 (X = Cr, Mo, W) Monolayers with Enhanced Carrier Migration

IF 2.3 4区化学 Q3 CHEMISTRY, PHYSICAL Catalysis Letters Pub Date : 2024-09-20 DOI:10.1007/s10562-024-04818-4

Wei Cai, Yuhua Chi, Mengxin Ji, Qian Zhang, Hao Ren, Houyu Zhu, Wen Zhao, Wenyue Guo

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Abstract

Efficient catalysts for separating electron–hole pairs are crucial for improving the quantum yield and activity of photocatalysts. This study systematically investigates the properties and performance of monolayers of Janus SXSiN₂ (X = Cr, Mo, W) using the first-principles computational methods. The research findings suggest that biaxial strain can induce an indirect-to-direct bandgap transition in Janus SXSiN₂ and can also modulate the bandgap and band edge positions. Surface vacancy defects play a critical role in enhancing the charge carrier separation ability of Janus SXSiN₂, leading to remarkable photocatalytic performance. Moreover, the synergistic effect of biaxial strain and vacancy defects can significantly improve the catalytic performance for the HER. This study provides a theoretical foundation for further development of efficient two-dimensional Janus photocatalysts.

Graphical Abstract

Biaxial strain can modulate the bandgap and band edge positions. Surface vacancy defects play a critical role in enhancing the charge carrier separation ability. Janus SXSiN2 exhibits excellent photocatalytic performance for the HER reaction due to the synergistic effects of strain and vacancy defects.

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载流子迁移增强型 JANUS SXSiN2（X = 铬、钼、钨）单层的光催化性能

分离电子-空穴对的高效催化剂对于提高光催化剂的量子产率和活性至关重要。本研究采用第一原理计算方法，系统研究了 Janus SXSiN2（X = Cr、Mo、W）单层的性质和性能。研究结果表明，双轴应变能诱导 Janus SXSiN2 发生间接到直接的带隙转变，还能调节带隙和带边位置。表面空位缺陷在增强 Janus SXSiN2 的电荷载流子分离能力方面发挥了关键作用，从而使其具有显著的光催化性能。此外，双轴应变和空位缺陷的协同作用可显著提高热释光的催化性能。该研究为进一步开发高效的二维 Janus 光催化剂奠定了理论基础。表面空位缺陷在提高电荷载流子分离能力方面起着关键作用。由于应变和空位缺陷的协同作用，Janus SXSiN2 在 HER 反应中表现出优异的光催化性能。

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来源期刊

Catalysis Letters 化学-物理化学

CiteScore

5.70

自引率

3.60%

发文量

327

审稿时长

1 months

期刊介绍： Catalysis Letters aim is the rapid publication of outstanding and high-impact original research articles in catalysis. The scope of the journal covers a broad range of topics in all fields of both applied and theoretical catalysis, including heterogeneous, homogeneous and biocatalysis. The high-quality original research articles published in Catalysis Letters are subject to rigorous peer review. Accepted papers are published online first and subsequently in print issues. All contributions must include a graphical abstract. Manuscripts should be written in English and the responsibility lies with the authors to ensure that they are grammatically and linguistically correct. Authors for whom English is not the working language are encouraged to consider using a professional language-editing service before submitting their manuscripts.