Absorption edge measurements in chemically deposited pyrite FeS2 thin layers

Abass, A. K.; Ahmed, Zeki A.; Tahir, R. E.

doi:10.1063/1.337946

Cited by 24 publications

(10 citation statements)

References 11 publications

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“…11 However, in many cases, properties such as the atomic structure of surfaces and interfaces, the nature of defects and the chemistry and energetics of molecular adsorption are difficult, if not impossible, to determine using available experimental techniques.…”

Section: Introductionmentioning

confidence: 99%

First-principles studies of the structural and electronic properties of pyriteFeS2

et al. 2002

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We present a study of the structural and electronic properties of Pyrite FeS 2 performed using both localized basis set and plane wave first-principles calculations. Calculations performed using either Gaussian or plane wave basis sets yield results consistent with each other. Small differences in the computed geometries are shown to be due to the choice of pseudopotential employed in the plane wave calculations. The computed densities of states are relatively insensitive to the form of basis set and pseudopotential used. We find that density functional and hybrid approaches predict properties such as geometry and densities of states in good agreement with experiment but that the agreement between the results from Hartree-Fock ͑HF͒ calculations and experiment is poor. The reasons for the poor performance of HF theory in this system are examined and are found to be due to the neglect of electronic correlation.

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Section: Introductionmentioning

confidence: 99%

First-principles studies of the structural and electronic properties of pyriteFeS2

et al. 2002

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“…There have been a number of recent experimental studies of the bulk and surfaces of iron pyrite using a wide range of techniques including X-ray photoelectron spectroscopy (XPS) [10,11], low energy electron diffraction (LEED), ultraviolet photoelectron spectroscopy (UPS) and scanning-tunneling microscopy (STM) [12], inverse ultraviolet photoemission spectroscopy [13,14], X-ray adsorption [15], and X-ray emission spectroscopy [16]. The measured values for the energy band gap vary in a broad range from 0.7 eV to 2.62 eV.…”

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confidence: 99%

Electronic structure, optical and X‐ray emission spectra in FeS₂

Antonov

Germash

Shpak

et al. 2009

Physica Status Solidi (b)

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The electronic structure, optical spectra, X‐ray emission (XE) and X‐ray absorption (XA) spectra of FeS2 were investigated theoretically from first principles, using the fully relativistic Dirac LMTO band structure method in local density approximation (LDA). Theory produces correct semiconductor ground state in FeS2 with the energy gap of Eg = 0.9 eV in good agreement with the experimental data. Densities of valence states are analyzed and discussed. The origin of the optical, XA and XE spectra in the FeS2 compound is examined. The calculated results are compared with available experimental data. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…3b. The optical absorption of indirect semiconductor was caused by the transitions of electrons from the valence band to the conductive band as well as assisting phonons [21]. The band gap of FeS 2 microparticles was 0.88 eV and the bandgap of FeS 2 nanotube arrays was about 1.24 eV which is 0.29 eV higher compared with the bulk pyrite of 0.95 eV.…”

Section: Resultsmentioning

confidence: 99%