期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 139, 期 43, 页码 15429-15436出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.7b08474
关键词
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资金
- Basic Energy Sciences and Advanced Scientific Computing Research at the U.S Department of Energy
- National Natural Science Foundation of China (NSFC) [21688102]
- National Key Research & Development Program of China [2016YFA0200604]
- Center for Applied Mathematics for Energy Research Applications (CAMERA)
- Scientific Discovery through Advanced Computing (SciDAC) Program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences
Two-dimensional phosphorene with desirable optoelectronic properties (ideal band gap, high carrier mobility, and strong visible light absorption) is a promising metal-free photocatalyst for water splitting. However, the band edge positions of the valence band maximum (VBM) and conduction band maximum (CBM) of phosphorene are higher than the redox potentials in photocatalytic water splitting reactions. Thus, phosphorene can only be used as the photocathode for hydrogen evolution reaction as a low-efficiency visible-light-driven photocatalyst for hydrogen production in solar water splitting cells. Here, we propose a new mechanism to improve the photocatalytic efficiency of phosphorene nanoribbons (PNRs) by modifying their edges for full reactions in photocatalytic water splitting. By employing first-principles density functional theory calculations, we find that pseudohalogen (CN and OCN) passivated PNRs not only show desired VBM and CBM band edge positions induced by edge electric dipole layer, but also possess intrinsic optoelectronic properties of phosphorene, for both water oxidation and hydrogen reduction in photocatalytic water splitting without using extra energy. Furthermore, our calculations also predict that the maximum energy conversion efficiency of heterojunction solar cells consisting of different edge-modified PNRs can be as high as 20% for photocatalytic water splitting.
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