Structural Band-Gap Tuning in g-C₃N₄

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Structural Band-Gap Tuning in g-C₃N₄

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Title: Structural Band-Gap Tuning in g-C₃N₄
Author(s):
Zuluaga, S.;
Liu, Li-Hong;
Shafiq, Natis;
Rupich, Sara M.;
Veyan, Jean-François;
Chabal, Yves J.;
Thonhauser, T.
Item Type: article
Keywords: Show Keywords
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.
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Persistent Link: http://dx.doi.org/10.1039/c4cp05164e
http://hdl.handle.net/10735.1/4421
Terms of Use: ©2015 The Owner Societies
Sponsors: "This work was supported by Department of Energy Grant No. DE-FG02-08ER46491. NS, who performed the XRD measurements, was supported by DOE grant No. DE-SC0010697."

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