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Issue 10, 2017
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Challenges in calculating the bandgap of triazine-based carbon nitride structures

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Abstract

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.

Graphical abstract: Challenges in calculating the bandgap of triazine-based carbon nitride structures

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Supplementary files

Article information


Submitted
14 Oct 2016
Accepted
06 Feb 2017
First published
08 Feb 2017

J. Mater. Chem. A, 2017,5, 5115-5122
Article type
Paper

Challenges in calculating the bandgap of triazine-based carbon nitride structures

S. N. Steinmann, S. T. A. G. Melissen, T. Le Bahers and P. Sautet, J. Mater. Chem. A, 2017, 5, 5115
DOI: 10.1039/C6TA08939A

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