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...
| Publicado en: | Journal of the American Chemical Society Vol. 134; no. 32; pp. 13216 - 13220 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
8/15/2012
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=79335886&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 79335886 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 8/15/2012 vid: 134 iid: 32 pid: 997 pub: American Chemical Society artinfo: ui: 79335886 10.1021/ja3053464 ppf: 13216 ppct: 4 formats: tig: atl: Increasing the Band Gap of Iron Pyrite by Alloying with Oxygen. aug: au: Jun Hu Yanning Zhang Law, Matt Ruqian Wu affil: Department of Physics and Astronomy, University of California, Irvine, California 92697-4575, United States Department of Chemistry and Department of Chemical Engineering and Materials Science, University of California, Irvine, California 92697, United States su: Chemical research Density functionals Substitution reactions Band gaps Pyrites Heterojunctions sug: subj: Chemical research Density functionals Substitution reactions Band gaps Pyrites Heterojunctions ab: 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 tend to avoid O-O dimerization, which favors the structural stability of homogeneous FeSO alloys and frustrates phase separation into FeS and iron oxides. With an ideal band gap, absence of O-induced gap states, high optical absorptivity, and low electron effective mass, FeSO alloys are promising for the development of pyrite-based heterojunction solar cells that feature large photovoltages and high device efficiencies. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2012 holdings: @attributes: islocal: N |
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