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.
Date Created: 2015-11-13
Item Type: article
Keywords: Band gap
Graphitic carbon nitride
Lattice constants
Tri-s-triazine (s-Heptazine)
Description: Includes supplementary material.
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, p(x), or p(y)), 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: The Royal Society of Chemistry
ISSN: 1463-9076
Link to Related Resource: http://dx.doi.org/10.1039/c4cp05164e
Persistent Link: http://hdl.handle.net/10735.1/4331
Bibliographic Citation: Zuluaga, S., L. -H Liu, N. Shafiq, S. M. Rupich, et al. 2015. "Structural band-gap tuning in g-C₃N₄." Physical Chemistry Chemical Physics 17(2): 957-962.
Terms of Use: ©2014 The Royal Society of Chemistry. This article may not be further made available or distributed.
Sponsors: US Department of Energy grants (DE-FG02-08ER464, DE-SC0010697).

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