Zhang Cong, Tan Meiping, Lu Xin, Li Wenzhuo, Yu Yang, Wang Qiang, Zhang Wenjun, Qiu Xiaole, Yang Hongchao
Department of Physics and Electronic Information, Weifang University, Weifang 261061, China.
Key laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao, 066104, China.
Phys Chem Chem Phys. 2023 Sep 20;25(36):24960-24967. doi: 10.1039/d3cp02615a.
Employing density functional theory (DFT) calculations, we explore the excellent performance of two-dimensional (2D) semiconductor InTe in photocatalytic water splitting at the theoretical level. The calculated results illustrate that 2D InTe is a direct band gap semiconductor with a moderate band gap value and an ultrahigh optical absorption coefficient in the visible light region. It was found that its conduction band edge is higher than the reduction potential of water (-4.44 eV), which proves that it can split water to produce hydrogen. Furthermore, its excellent hydrogen evolution activity can be tuned under an appropriate biaxial strain. In addition, 2D InTe shows a remarkable photo-generated current, suggesting that electrons and holes can be separated efficiently. Our results offer a superior candidate material for realizing photocatalytic water splitting for hydrogen evolution.
通过密度泛函理论（DFT）计算，我们在理论层面探究了二维（2D）半导体InTe在光催化水分解方面的优异性能。计算结果表明，二维InTe是一种直接带隙半导体，具有适中的带隙值以及在可见光区域超高的光吸收系数。研究发现其导带边缘高于水的还原电位（-4.44 eV），这证明它能够分解水产生氢气。此外，在适当的双轴应变下，其优异的析氢活性可以得到调控。另外，二维InTe显示出显著的光生电流，表明电子和空穴能够有效分离。我们的结果为实现光催化水分解制氢提供了一种优质的候选材料。
