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- W2253877319 abstract "Despite its exceptional optical absorptivity,suitable band gap, and earth abundance, the low open-circuitvoltage of pyrite FeS₂ has remained the biggest challengepreventing its use in photovoltaic devices. Two widely-acceptedcauses are: (i) Fermi level pinning caused by intrinsic surfacestates that appear as gap states; (ii) presence of the polymorphmarcasite. Based on density-functional theory (DFT) calculations,(i) the intrinsic (100) surface states are not gap states butlocated at the conduction band edge; (ii) epitaxial growth ofmarcasite on pyrite is thermodynamically favorable, but its bandgap (from Kohn-Sham [delta]-sol method) is not less than pyrite. Itis unlikely that the photovoltaic performance of pyrite isundermined by intrinsic surface states or marcasite. Thestoichiometry and the ubiquitous observation of unintentionalp-type conductivity of pyrite thin films are investigated via DFTdefect computations. Native defects occur in low concentrations dueto high formation energies, implying that pyrite is intrinsicallystoichiometric. The p-type conductivity can be caused by OS defectsunder oxidizing conditions. Band gap engineering of pyrite isstudied by alloying with non-rare-earth isovalent elements via DFTcomputations. We identify six MS₂ candidates that have larger bandgaps than pyrite. Band gap enhancement of pyrite is observed onlyin the Ru and Os alloyed systems, but their incorporation intopyrite may be severely limited. All other candidate alloys exhibitlarge gap bowing effects due to size and/or electronegativitymismatch. The effects of particle size and pH on the relative phasestability of pyrite and marcasite polymorphs are explored. The sizeeffect is incorporated through volume scaling of Wulff shapes. ThepH effect is modeled by generalized, charged surface energies as aresult of ion adsorption from the aqueous environment. Based onjoint density-functional theory calculations, pyrite is unstable inhighly acidic conditions due to a negative H+-adsorbed (110)surface energy, but stabilized for pH >/~ 2. Directions forfuture work are briefly discussed." @default.
- W2253877319 created "2016-06-24" @default.
- W2253877319 creator A5083150909 @default.
- W2253877319 date "2013-01-01" @default.
- W2253877319 modified "2023-09-23" @default.
- W2253877319 title "Photovoltaic properties and size-pH phase stability of iron disulfide from density-functional theory" @default.
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