Computer simulation of the energy gap in ZnO- and Ti[O.sub.2]-based semiconductor photocatalysts

Ab initio calculations of the electronic structures of binary ZnO- and Ti[O.sub.2]-based oxides are performed to search for optimum dopants for efficient absorption of the visible part of solar radiation. Light elements B, C, and N are chosen for anion substitution. Cation substitution is simulated...

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Bibliographic Details
Published in:Journal of experimental and theoretical physics 2012-12, Vol.115 (6), p.1048
Main Authors: Skorikov, N.A, Korotin, M.A, Kurmaev, E.Z, Cholakh, S.O
Format: Article
Language:English
Subjects:
Heavy metals
Nuclear radiation
Titanium dioxide
Zinc oxide
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Summary:Ab initio calculations of the electronic structures of binary ZnO- and Ti[O.sub.2]-based oxides are performed to search for optimum dopants for efficient absorption of the visible part of solar radiation. Light elements B, C, and N are chosen for anion substitution. Cation substitution is simulated by 3d elements (Cr, Mn, Fe, Co) and heavy metals (Sn, Sb, Pb, Bi). The electronic structures are calculated by the full-potential linearized augmented plane wave method using the modified Becke--Johnson exchange-correlation potential. Doping is simulated by calculating supercells Z[n.sub.15][D.sub.1][O.sub.16], Z[n.sub.16][O.sub.15][D.sub.1], T[i.sub.15][D.sub.1][O.sub.32], and [T.sub.18][O.sub.15][D.sub.1], where one-sixteenth of the metal (Ti, Zn) or oxygen atoms is replaced by dopant atoms. Carbon and antimony are found to be most effective dopants for ZnO: they form an energy gap ΔE = i.78 and i.67 eV, respectively. For Ti[O.sub.2], nitrogen is the most effective dopant (ΔE = 1.76 eV).
ISSN:1063-7761
1090-6509
DOI:10.1134/S1063776112110106