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Increasing the Band Gap of Iron Pyrite by Alloying with Oxygen.

Systematic density functional theory studies and model analyses have been used to show that the band gap of iron pyrite (FeS) can be increased from ~1.0 to 1.2-1.3 eV by replacing ~10% of the sulfur atoms with oxygen atoms (i.e., ~10% O impurities). O formation is exothermic, and the oxygen atoms te...

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Published in:Journal of the American Chemical Society Vol. 134; no. 32; pp. 13216 - 13220
Main Authors: Jun Hu, Yanning Zhang, Law, Matt, Ruqian Wu
Format: Article
Published: American Chemical Society 8/15/2012
Subjects:
Chemical research
Density functionals
Substitution reactions
Band gaps
Pyrites
Heterojunctions
Online Access:View this record in EBSCOhost