Structural band-gap tuning in g-C3N4

Literature Information

Publication Date 2014-11-13
DOI 10.1039/C4CP05164E
Impact Factor 3.676
Authors

Sebastian Zuluaga, Li-Hong Liu, Natis Shafiq, Sara M. Rupich, Jean-François Veyan, Yves J. Chabal, Timo Thonhauser


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Abstract

g-C3N4 is a promising material for hydrogen production from water via photo-catalysis, if we can tune its band gap to desirable levels. Using a combined experimental and ab initio approach, we uncover an almost perfectly linear relationship between the band gap and structural aspects of g-C3N4, which we show to originate in a changing overlap of wave functions associated with the lattice constants. This changing overlap, in turn, causes the unoccupied pz states to experience a significantly larger energy shift than any other occupied state (s, px, or py), resulting in this peculiar relationship. Our results explain and demonstrate the possibility to tune the band gap by structural means, and thus the frequency at which g-C3N4 absorbs light.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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