The effects of nonmetal dopants on the electronic, optical and chemical performances of monolayer g–C3N4 by first-principles study

•The electronic structures have been altered by the newly formed CNM bonds and the relaxed chemical bonds around them.•The optical absorption edge (and intensity) in visible-light range red-shifts 10–75nm (and increases about 14%–71%) except O– and S– doped specimens.•The separation of the HOMO and...

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Veröffentlicht in:	Applied surface science 2017-01, Vol.392, p.966-974
Hauptverfasser:	Lu, S., Li, C., Li, H.H., Zhao, Y.F., Gong, Y.Y., Niu, L.Y., Liu, X.J., Wang, T.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical bond relaxation Chemical bonds Dopants Doping Efficiency Electronic structure and photocatalytic ability Electronics Molecular orbitals Monolayer g–C3N4 Monolayers Nonmetal doping Nonmetals
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