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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Publicado en:	Journal of the American Chemical Society Vol. 134; no. 32; pp. 13216 - 13220
Autores principales:	Jun Hu, Yanning Zhang, Law, Matt, Ruqian Wu
Formato:	Artículo
Publicado:	American Chemical Society 8/15/2012
Materias:	Chemical research Density functionals Substitution reactions Band gaps Pyrites Heterojunctions
Acceso en línea:	Ver este registro en EBSCOhost