Optical properties, phonons and electronic structure of iron pyrite (FeS<sub>2</sub>)

Schlegel, A.; Wächter, P.

doi:10.1088/0022-3719/9/17/027

Cited by 131 publications

(70 citation statements)

References 13 publications

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“…However, in our calculation, the momentum matrices related these transitions are almost zero, due to the very small overlap between the Fe t 2g and S ppσ * orbitals. Schlegel et al 11 related the structure at ~2 eV ("B" CP) to 3d intraband transitions from t 2g states to antibonding e g * states, and the high-energy structures ("F" CP) to interband transitions from states of largely S 3p character into Fe e g * states. These assignments appear to be arbitrary and do not agree with our results in Fig.…”

Section: (B)mentioning

confidence: 99%

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Pseudodielectric function and critical-point energies of iron pyrite

Choi

Abdallah

et al. 2012

Phys. Rev. B

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Spectroscopic ellipsometry was used to determine the pseudodielectric function <ε> = <ε 1 > + i<ε 2 > spectrum of a natural single crystal of iron pyrite (cubic FeS 2 ) from 0.5 to 4.5 eV with the sample at 77 K.The <ε> spectrum exhibits several pronounced optical features associated with the interband critical points (CPs). Accurate CP energies are obtained by fitting standard lineshapes to second-energyderivatives of the <ε> data. The electronic origins of the six observed CP features are identified through density functional theory (DFT) calculations and momentum matrix analyses. a) Author to whom correspondence should be addressed. Electronic mail: sukgeun.choi@nrel.gov.2

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Section: (B)mentioning

confidence: 99%

“…5 However, only a limited number of ε and N spectra are available for pyrite from electronic structure calculations [6][7][8][9] or optical reflectance measurements. [10][11][12][13] Moreover, significant discrepancies exist among the reported spectra and no trustworthy theoretical explanation has been made available so far.…”

Section: Introductionmentioning

confidence: 99%

Pseudodielectric function and critical-point energies of iron pyrite

Choi

Abdallah

et al. 2012

Phys. Rev. B

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“…1,2 Iron pyrite (FeS 2 ) is a promising photovoltaic material because of its suitable band gap (E g = 0.95 eV), strong light absorption (α > 10 5 cm -1 for hν > 1.4 eV), long minority carrier diffusion length (100-1000 nm), and essentially infinite elemental abundance. 3,4,5,6,7,8 Pyrite photoelectrochemical and solid-state Schottky solar cells have shown large short-circuit current densities (30-42 mA cm -2 ) and quantum efficiencies as high as 90%. 9,10 The main obstacle for the development of pyrite is its low open-circuit photovoltage (V OC ), which is typically only < 200 mV.8 Since 1984, a few dozen studies have explored possible causes of the low V OC , such as bulk nonstoichiometry (mostly S or Fe vacancies), 8,11,12,13 surface states that cause Fermi pinning and thermionic-field emission, and large dark currents, 14,15,16 metallic FeS-like surface layers, 17,18 and small-band gap phase impurities in the pyrite bulk (including marcasite, pyrrhotite, and amorphous iron sulfide phases).…”

Section: Introductionmentioning

confidence: 99%

First-principles studies of the electronic properties of native and substitutional anionic defects in bulk iron pyrite

Zhang

Law

et al. 2012

Phys. Rev. B

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Abstract. Systematic spin-polarized density functional theory (DFT) calculations were performed to investigate the formation energies of native and substitutional anionic point defects in iron pyrite (FeS 2 ) and their impact on bulk electronic structure. A detailed analysis indicates that neutral sulfur and iron vacancies do not act as efficient donors or acceptors. We find that substitutional oxygen does not induce gap states in pyrite and can actually passivate gap states created by sulfur vacancies. Most group V and VII impurities create mid-gap states and produce spin polarization. In particular, Cl and Br are shallow donors that introduce delocalized spin-polarized electrons for potential use in photovoltaic and spintronics applications.

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“…Bither, Bouchard, Cloud, Donohue & Siemons, 1968;Goodenough, 1971;Vaughan & Craig, 1978). FeS2 is a diamagnetic semiconductor with a band gap of -0.95 eV (Schlegel & Wachter, 1976) between the tzg states and the empty e* band. CoS2 is ferromagnetic and has metallic conductivity.…”

Section: Introductionmentioning

confidence: 99%

Charge densities in CoS₂ and NiS₂ (pyrite structure)

Nowack¹,

Schwarzenbach²,

Hahn³

1991

Acta Crystallogr Sect B

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The electron-density distributions in the pyrite-type structures of CoS2 and NiS2 have been determined from high-resolution single-crystal diffraction data [Ag Ka radiation; resolution and temperature (sin0/A)max = 1"49 /~-I at 295 K for COS2, 1.63 ~-1 at 135 K for NiS2]. The charge densities were refined using a multipolar deformation model [R(IFI) = 0.0119 and 0.0136, respectively]. The X-ray diffraction data of FeS2 [Stevens, DeLucia & Coppens (1980). lnorg. Chem. 19, 813-820; Ag Ka radiation, (sin0/a)m.x = 1.46 A-i, room temperature] were refined using the same deformation model and program in order to facilitate comparison of the results [R(IFI) = 0.0176]. The main features of the resulting deformation maps agree well for all three structures. They consist of important maxima in the immediate vicinity of the metal atoms pointing towards the faces of the coordination octahedron. The heavier the metal atom, the smaller is the distance of the maxima from the atomic centre. These features are interpreted by a preferential occupation of the metal d orbitals which correspond to the cubic t2e orbitals. An analysis of the d-orbital populations indicates that the symmetry of the electron distribution around the metal atom is in all cases very close to cubic, the site symmetry being 3; the t2g orbitals appear to be fully occupied by six electrons while the occupation of the eg orbitals increases in the series Fe, Co, Ni and indicates covalent overlap with the S ligands.

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Optical properties, phonons and electronic structure of iron pyrite (FeS₂)

Cited by 131 publications

References 13 publications

Pseudodielectric function and critical-point energies of iron pyrite

Pseudodielectric function and critical-point energies of iron pyrite

First-principles studies of the electronic properties of native and substitutional anionic defects in bulk iron pyrite

Charge densities in CoS₂ and NiS₂ (pyrite structure)

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Optical properties, phonons and electronic structure of iron pyrite (FeS2)

Cited by 131 publications

References 13 publications

Pseudodielectric function and critical-point energies of iron pyrite

Pseudodielectric function and critical-point energies of iron pyrite

First-principles studies of the electronic properties of native and substitutional anionic defects in bulk iron pyrite

Charge densities in CoS2 and NiS2 (pyrite structure)

Contact Info

Product

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Optical properties, phonons and electronic structure of iron pyrite (FeS₂)

Charge densities in CoS₂ and NiS₂ (pyrite structure)