期刊
NANOSCALE
卷 10, 期 8, 页码 3738-3743出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7nr08541a
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资金
- National Key Research AMP
- Development Program of China [2016YFA0200604]
- National Natural Science Foundation of China (NSFC) [21421063, 21688102, 21233007, 21603205]
- Chinese Academy of Sciences (CAS) [XDB01020300]
- Fundamental Research Funds for the Central Universities [WK2060030023]
- China Postdoctoral Science Foundation [2016M590572, 2017T100450]
The exciton plays a crucial role in two-dimensional materials involved in photocatalytic water splitting, where its properties are determined not only by the material itself, but also by the surrounding water environment. By the framework of many-body perturbation theory, we investigated the excitonic effects in pure and water-adsorbed g-C3N4. It is shown that the excitonic properties are very sensitive to the geometry of g-C3N4 and the adsorption of water molecules. Firstly, the optical band gap, i.e. the first bright excitonic energy of pure g-C3N4 decreases remarkably from a high symmetry planar structure (3.8 eV) to a P1 buckled configuration (2.7 eV). Secondly, the hydrogen bonds between water and g-C3N4 induce the generation of interface excitons. With a reduced binding energy (at least 0.2 eV), interface excitons can contribute to a more efficient separation of electrons and holes. Our work provides an insight into the excitation mechanism of 2D photocatalysts in a real environment.
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