Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electro-Photonic Conversion Materials, School of Chemistry and Chemical Engineering , Beijing Institute of Technology , Beijing 100081 , China.
ACS Appl Mater Interfaces. 2019 Mar 13;11(10):10163-10170. doi: 10.1021/acsami.8b21001. Epub 2019 Mar 1.
Photocatalytic water splitting by a two-dimensional material is a promising technology for producing clean and renewable energy. Development of this field requires candidate materials with desirable optoelectronic properties. Here, we present a detailed theoretical investigation of the atomic and electronic structure of few-layer PO systems to predict their optoelectronic properties. We predict that the three-layer PO with normal packing (α-3), ingeniously combining all desired optoelectronic features, is an ideal candidate for photocatalytic water splitting. It fascinatingly bears nearly a direct band gap (1.40 eV), appropriate band edge position, high solar-to-hydrogen efficiency (17.15%), high sunlight absorption efficiency, and ultrahigh carrier mobility (21 460 cm V s) at room temperature. These results make three-layer PO a promising candidate for photocatalytic water splitting.
二维材料的光催化水分解是生产清洁可再生能源的一种很有前途的技术。该领域的发展需要具有理想光电性能的候选材料。在这里，我们对少层 PO 体系的原子和电子结构进行了详细的理论研究，以预测其光电性能。我们预测，具有正常堆积（α-3）的三层 PO 巧妙地结合了所有理想的光电特性，是光催化水分解的理想候选材料。它具有近直接带隙（1.40eV）、合适的能带边缘位置、高光-氢效率（17.15%）、高太阳光吸收效率和超高室温载流子迁移率（21460cmV s）。这些结果使三层 PO 成为光催化水分解的有前途的候选材料。
