Characterization of near band-edge properties of synthetic p-FeS2 iron pyrite from electrical and photoconductivity measurements

Ho, Ching‐Hwa; Huang, Y. S.; Tiong, K. K.

doi:10.1016/j.jallcom.2005.12.018

Cited by 13 publications

(8 citation statements)

References 24 publications

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“…23,24 Only a few reports have presented non-monotonic R H (T) data from pyrite. 18,[25][26][27] Most notably, Tomm et al observed a maximum in |R H | similar to ours, but with no sign reversal. 28 These authors attributed the R H turnover to a transition to hopping conduction at lower temperatures, without providing evidence to support this interpretation.…”

Section: Hall Effect Studiessupporting

confidence: 88%

An inversion layer at the surface of n-type iron pyrite

Limpinsel

Farhi

Berry

et al. 2014

Energy Environ. Sci.

161

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Section: Hall Effect Studiessupporting

confidence: 88%

An inversion layer at the surface of n-type iron pyrite

Limpinsel

Farhi

Berry

et al. 2014

Energy Environ. Sci.

161

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“…Conduction band minimum (CBM) of pyrite is almost purely S ppσ*. Top of the valence band comprises of non‐bonding Fe 3d t 2g states that lie above a bonding S 3p‐Fe 3d e g band (Figure ) …”

Section: Introductionmentioning

confidence: 99%

Nanocrystalline Pyrite for Photovoltaic Applications

et al. 2018

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Transition metal sulfides (TMSs) are of special interest in energy conversion and storage devices. Amongst all sulfides, fool's gold or iron pyrite (FeS 2 ) is potentially an attractive candidate for photovoltaic applications. Iron pyrite has risen to prominence due to its distinct properties and abundance in nature to meet the large scale needs. It is considered as environmentally benign solar absorber material with high absorption coefficient, α > 6 x10 5 cm À 1 for λ � 700 nm and suitable energy bandgap (E g = 0.95 eV). Numerous physical and chemical methods have been employed to deposit nanocrystalline pyrite thin films directly from source materials or indirectly by sulfuration. This review gives an overview of pyrite as a low cost photovoltaic absorber material for contemporary solar cell structures. In addition, practical approaches like the rational design of nanocomposites, band gap engineering and nanostructure synthesis of pyrite for improving its properties particularly photovoltaic properties are also deliberated. Moreover, limitations, challenges, remedies and prospects of pyrite as potential photovoltaic material are also reviewed to further advance the development of pyrite-based solar cell configurations.[a] Dr.at a low precursor concentration, pyrite nanocubes (125-250 nm in 20-180 min) were obtained due to low nuclei concentration and slow growth (diffusion limited) in quasiequilibrium. The anisotropic structures nanodendrites were 2 3 4 5 6 7 8

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“…Since GGA causes an unphysical delocalization of these electrons, it leads to significant errors in the calculated electronic properties of the material, i.e., underestimation of the band gap. This error is demonstrated in ab initio studies with GGA that predict that pyrite is a gap-less conductor [7], while it has been experimentally observed to have a band gap in the range of 0.85-0.95 eV using different experimental techniques such as photoconductivity [8], optical absorption [9] and x-ray absorption spectroscopy [10] measurements. Hybrid functionals such as the Becke, 3-parameter, Lee-Yang-Parr functional (B3LYP), which contain fractional non-local or Hartree-Fock exchange are good at reproducing the experimentally observed band gap in many classes of materials, but overestimate FeS 2 band gaps by as much as 100% [11].…”

Section: Introductionmentioning

confidence: 99%

Electronic states of intrinsic surface and bulk vacancies in FeS₂

Krishnamoorthy¹,

Herbert²,

Yip³

et al. 2012

J. Phys.: Condens. Matter

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Understanding the stability and reactivity of iron sulfide phases is key to developing predictive capabilities for assessing their corrosion and catalytic activity. The differences between the free surface and the bulk interior of such phases are of particular importance in this context. Here, we employ density functional theory to investigate the formation energetics and electronic structure of intrinsic Fe and S vacancies in bulk pyrite (FeS(2)) and on the pyrite (100) surface. The formation energies of intrinsic bulk vacancies of all charge states are found to be high, ranging from 1.7 to 3.7 eV. While the formation energies of surface vacancies are lower, varying from 1.4 to 2.1 eV for S vacancies and from 0.3 to 1.7 eV for Fe vacancies, they are too large to result in significant sub-stoichiometry in bulk pyrite at moderate temperatures. On the basis of charged defect formation energies and defect equilibria calculations, intrinsic charge carriers are expected to outnumber point defects by several orders of magnitude, and therefore, pure pyrite is not expected to demonstrate p-type or n-type conductivity. The presence of surface states is observed to cause a reduction in the band gap at the (100) surface, which was captured computationally and experimentally using tunneling spectroscopy measurements in this work. The vacancy-induced defect states behave as acceptor-like or donor-like defect states within the bulk band gap. The findings on the stoichiometry and the electronic structure of active sites on the (100) surface have important implications for the reactivity of pyrite.

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Characterization of near band-edge properties of synthetic p-FeS2 iron pyrite from electrical and photoconductivity measurements

Cited by 13 publications

References 24 publications

An inversion layer at the surface of n-type iron pyrite

An inversion layer at the surface of n-type iron pyrite

Nanocrystalline Pyrite for Photovoltaic Applications

Electronic states of intrinsic surface and bulk vacancies in FeS₂

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Characterization of near band-edge properties of synthetic p-FeS2 iron pyrite from electrical and photoconductivity measurements

Cited by 13 publications

References 24 publications

An inversion layer at the surface of n-type iron pyrite

An inversion layer at the surface of n-type iron pyrite

Nanocrystalline Pyrite for Photovoltaic Applications

Electronic states of intrinsic surface and bulk vacancies in FeS2

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Product

Resources

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Electronic states of intrinsic surface and bulk vacancies in FeS₂