期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 5, 期 10, 页码 5115-5122出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6ta08939a
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资金
- King Abdullah University of Science and Technology (KAUST) [ENS 14.065, KAUST 1974-02]
- l'Institut du Developpement et des Ressources en Informatique Scientifique (IDRIS) of the Centre National de la Recherche Scienti. que (CNRS) [x2015080609]
Graphitic carbon nitrides form a popular family of materials, particularly as photoharvesters in photocatalytic water splitting cells. Recently, relatively ordered g-C3N4 and g-C6N9H3 were characterized by X-ray diffraction and their ability to photogenerate excitons was subsequently estimated using density functional theory. In this study, the ability of triazine-based g-C3N4 and g-C6N9H3 to photogenerate excitons was studied using self-consistent GW computations followed by solving the Bethe-Salpeter Equation (BSE). In particular, monolayers, bilayers and 3D-periodic systems were characterized. The predicted optical band gaps are in the order of 1 eV higher than the experimentally measured ones, which is explained by a combination of shortcomings in the adopted model, small defects in the experimentally obtained structures and the particular nature of the experimental determination of the band gap.
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