Shu Huabing, Wang Feifan, Ren Kai, Guo Jiyuan
School of Science, Jiangsu University of Science and Technology, Zhenjiang 212001, China.
Jiangsu Co-Innovation Centre of Efficient Processing and Utilization of Forest Resources, College of Chemical Engineering, Nanjing Forestry University, Nanjing 210037, China.
Nanoscale. 2025 Feb 13;17(7):3900-3909. doi: 10.1039/d4nr04545a.
Herein, we propose a new GaN/MoSiP van der Waals (vdWs) heterostructure constructed by vertically stacking GaN and MoSiP monolayers. Its electronic, optical, and photocatalytic properties are explored DFT++BSE calculations. The calculated binding energy and phonon spectrum demonstrated the material's high stabilities. The projected band structure of GaN/MoSiP suggests that it has a desirable direct bandgap and displays type-I band alignment. It also exhibits a particularly large absorption coefficient for visible and near-infrared light while considering electron-hole interactions. Intriguingly, a small biaxial tensile strain of +1% can transform the band alignment to type-II using a direct Z-scheme mechanism for water splitting. The Z-scheme optimizes redox ability, thus perfectly engulfing the redox potentials of water and showing excellent photocatalytic activity in different layers. Our findings indicate that the GaN/MoSiP vdWs heterostructure is a promising optoelectronic and photocatalytic material.
在此，我们提出了一种通过垂直堆叠GaN和MoSiP单层构建的新型GaN/MoSiP范德华（vdWs）异质结构。利用DFT++BSE计算探索了其电子、光学和光催化性能。计算得到的结合能和声子谱证明了该材料的高稳定性。GaN/MoSiP的投影能带结构表明它具有理想的直接带隙，并显示出I型能带排列。在考虑电子-空穴相互作用时，它对可见光和近红外光也表现出特别大的吸收系数。有趣的是，+1%的小双轴拉伸应变可以通过直接Z型水分解机制将能带排列转变为II型。Z型机制优化了氧化还原能力，从而完美地涵盖了水的氧化还原电位，并在不同层中表现出优异的光催化活性。我们的研究结果表明，GaN/MoSiP vdWs异质结构是一种有前途的光电子和光催化材料。
