School of Physical Science and Technology, Ningbo University, Ningbo, P. R. China.
Laboratory of Clean Energy Storage and Conversion, Ningbo University, Ningbo, P. R. China.
Nanoscale. 2023 May 25;15(20):9123-9129. doi: 10.1039/d3nr00276d.
Seeking novel photocatalysts for water splitting is one of the tasks in developing 2D materials. In the framework of density functional theory, we predict a family of 2D pentagonal sheets called penta-XY (X = Si, Ge, and Sn; Y = P, As, and Sb), and modulate their properties strain engineering. Penta-XY monolayers exhibit flexible and anisotropic mechanical properties, due to their low in-plane Young's modulus in the range of 19-42 N m. All six XY sheets are semiconductors with a band gap ranging from 2.07 eV to 2.51 eV, and the positions of their conduction and valence band edges match well with the reaction potentials of H/H and O/HO, so they are suitable for photocatalytic water splitting. Under tensile/compression strains, the band gaps, band edge positions and light absorption of GeAs, SnP and SnAs could be tuned to improve their photocatalytic performance.
寻找用于水分解的新型光催化剂是开发二维材料的任务之一。在密度泛函理论的框架内，我们预测了一类称为五边形 XY（X = Si、Ge 和 Sn；Y = P、As 和 Sb）的二维五边形薄片，并通过应变工程来调节它们的性质。五边形 XY 单层具有灵活和各向异性的机械性能，因为它们的面内杨氏模量在 19-42 N m 的范围内。所有六个 XY 薄片都是半导体，具有 2.07 eV 至 2.51 eV 的带隙，并且它们的导带和价带边缘的位置与 H/H 和 O/HO 的反应势很好地匹配，因此它们适合用于光催化水分解。在拉伸/压缩应变下，可以调节 GeAs、SnP 和 SnAs 的带隙、带边位置和光吸收，以提高它们的光催化性能。
