Growth of n-type polycrystalline pyrite (FeS2) films by metalorganic chemical vapour deposition and their electrical characterization

Oertel, J.; Ellmer, K.; Bohne, W.; Röhrich, J.; Tributsch, H.

doi:10.1016/s0022-0248(98)01074-4

Cited by 74 publications

(47 citation statements)

References 21 publications

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“…15 In this study, we mainly focus on the possible role of surface states (i) and marcasite formation (ii). Our results question these explanations for the low OCV.…”

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confidence: 99%

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First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

2011

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Despite the many advantages (e.g., suitable band gap, exceptional optical absorptivity, earth abundance) of pyrite as a photovoltaic material, its low open circuit voltage (OCV) has remained the biggest challenge preventing its use in practical devices. Two of the most widely-accepted reasons for the cause of the low OCV are: (i) Fermi level pinning due to intrinsic surface states that appear as gap states; (ii) the presence of the metastable polymorph, marcasite. In this paper, we investigate these claims, via density-functional theory (DFT), by examining the electronic structure, bulk, surface, and interfacial energies of pyrite and marcasite. Regardless of whether the Hubbard U correction is applied, the intrinsic {100} surface states are found to be of d z 2 character, as expected from ligand field theory. However, they are not gap states, but located at the conduction band edge. Thus, ligand field splitting at the symmetry-broken surface cannot be the sole cause of the low OCV. We also investigate epitaxial growth of marcasite on pyrite. Based on the surface, interfacial, and strain energies of pyrite and marcasite, we find from our model that only one layer of epitaxial growth of marcasite is thermodynamically favorable. Within all methods used (LDA, GGA-PBE, GGA-PBE+U , GGA-AM05, GGA-AM05+U , HSE06, ∆-sol), the marcasite Kohn-Sham gap is not less than the pyrite Kohn-Sham gap, and is even larger than the experimental marcasite gap. Moreover, gap states are not observed at the pyrite-marcasite interface. We conclude that intrinsic surface states or presence of marcasite is unlikely to undermine the photovoltaic performance of pyrite.

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“…15 In this study, we mainly focus on the possible role of surface states (i) and marcasite formation (ii). Our results question these explanations for the low OCV.…”

mentioning

confidence: 99%

“…Our first-principles prediction that pyrite has low hole mobility is confirmed experimentally by Oertel et al, who reported µ p < 0.1 cm 2 /(V s). 15 In light of the strained silicon technology (see, e.g., Ref. 61 and references therein), one possible way to enhance the carrier mobility is to intentionally impose strain on pyrite thin films.…”

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confidence: 99%

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

2011

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“…Thus a subtle balance between V oc and excess carrier life time should be sought by carefully choosing the right dopant density. It was observed in Cobalt doped FeS 2 that by manipulating the carrier concentration, the grain barrier height can be changed, which in turn will change the photo-voltage [124].…”

Section: Influence Of Doping On V Ocmentioning

confidence: 99%

Thin Film Solar Cells Using Earth-Abundant Materials

Vasekar¹,

Dhakal²

2013

Solar Cells - Research and Application Perspectives

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“…Pyrites, such as FeS 2 , CoS 2 , and their solid solutions, have shown promising performance for photoelectrochemical applications 5 [2,8], as well as for so-called "beyond intercalation" electrochemical energy storage [9]. Another promising alternative to commercial Li-ion batteries are those based on multivalent ions, including Mg 2+ , for which Cu 0.1 Ti 2 S 4 prepared from CuTi 2 S 4 is a promising cathode candidate [10].…”

Section: Introductionmentioning

confidence: 99%

Rapid microwave-assisted preparation of binary and ternary transition metal sulfide compounds

Butala

Perez

Arnon

et al. 2017

Solid State Sciences

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Rapid microwave-assisted preparation of binary and ternary transition metal sulfide compounds AbstractTransition metal chalcogenides are of interest for energy applications, including energy generation in photoelectrochemical cells and as electrodes for next-generation electrochemical energy storage.Synthetic routes for such chalcogenides typically involve extended heating at elevated temperatures for multiple weeks. We demonstrate here the feasibility of rapidly preparing select sulfide compounds in a matter of minutes, rather than weeks, using microwave-assisted heating in domestic microwaves. We report the preparations of phase pure FeS 2 , CoS 2 , and solid solutions thereof from the elements with only 40 minutes of heating. Conventional furnace and rapid microwave preparations of CuTi 2 S 4 both result in a majority of the targeted phase, even with the significantly shorter heating time of 40 minutes for microwave methods relative to 12 days using a conventional furnace. The preparations we describe for these compounds can be extended to related structures and chemistries and thus enable rapid screening of the properties and performance of various compositions of interest for electronic, optical, and electrochemical applications.

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Growth of n-type polycrystalline pyrite (FeS2) films by metalorganic chemical vapour deposition and their electrical characterization

Cited by 74 publications

References 21 publications

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

Thin Film Solar Cells Using Earth-Abundant Materials

Rapid microwave-assisted preparation of binary and ternary transition metal sulfide compounds

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