English

Structural band-gap tuning in g-C$_3$N$_4$

Materials Science 2014-12-12 v1

Abstract

g-C3_3N4_4 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-C3_3N4_4, 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 pzp_z states to experience a significantly larger energy shift than any other occupied state (ss, pxp_x, or pyp_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-C3_3N4_4 absorbs light.

Keywords

Cite

@article{arxiv.1412.3485,
  title  = {Structural band-gap tuning in g-C$_3$N$_4$},
  author = {Sebastian Zuluaga and Li-Hong Liu and Natis Shafiq and Sara Rupich and Jean-Francois Veyan and Yves J. Chabal and Timo Thonhauser},
  journal= {arXiv preprint arXiv:1412.3485},
  year   = {2014}
}
R2 v1 2026-06-22T07:27:11.609Z