Electronic energy structure of As2S3, AsSI, AgAsS2, and TiS2 semiconductors

Lavrentiev, A. A.; Gabrel′yan, B. V.; Nikiforov, I. Ya.; Vorzhev, Vladimir

doi:10.1007/s10947-006-0204-0

Cited by 10 publications

(5 citation statements)

References 6 publications

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“…Density functional calculations with the PBEsol approximation commonly lead to gaps in the spectrum of Kohn-Sham eigenvalues that are less than measured optical band gaps. The superposition of x-ray spectra (fluorescent K bands and L 23 emission bands of S) on a common energy scale [19,51] provide information about the density of states in c-AgAsS 2 (smithite). There are prominent peaks at −13 eV (S) and −4.1 eV (Ag) that are also present in our results.…”

Section: E Dynamical Propertiesmentioning

confidence: 99%

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Structure, electronic, and vibrational properties of amorphousAsS2andAgAsS2: Experimentally constrained density functional study

et al. 2014

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Density functional/molecular dynamics simulations and experimental data (x-ray and neutron diffraction, extended x-ray absorption fine structure) have been combined to determine structural and other properties of amorphous AsS 2 and AgAsS 2 . These semiconductors represent the two small regions of the Ag-As-S ternary diagram where homogeneous glasses form, and they have quite different properties, including ionic conductivities. We find excellent agreement between the experimental results and large-scale (over 500 atoms) simulations, and we compare and contrast the structures of AsS 2 and AgAsS 2 . The calculated electronic structures, vibrational densities of states, ionic mobilities, and cavity distributions of the amorphous materials are discussed and compared with data on crystalline phases where available. The high mobility of Ag in solid state electrolyte applications is coupled to the large cavity volume in AsS 2 and local modifications of the covalent As-S network in the presence of Ag.

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Section: E Dynamical Propertiesmentioning

confidence: 99%

“…Furthermore, the K-band spectra of amorphous and crystalline AgAsS 2 are very similar [19]. The origin of the peaks has been determined by electronic structure calculations [52]onclusters with the bulk crystalline (smithite) structure [51].…”

Section: E Dynamical Propertiesmentioning

confidence: 99%

Structure, electronic, and vibrational properties of amorphousAsS2andAgAsS2: Experimentally constrained density functional study

et al. 2014

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“…Orpiment (As 2 S 3 ) is a well-known binary semiconductor with optical bandgap energy ( E g ) of ~2.7 eV [7]. Under ambient conditions, orpiment crystallizes in a quasi-two-dimensional monoclinic structure (SG P 2 1 / c , Z = 4), in which the layers parallel to the (010) plane are bonded by weak van der Waals forces [8].…”

Section: Introductionmentioning

confidence: 99%

Phase Transition and Metallization of Orpiment by Raman Spectroscopy, Electrical Conductivity and Theoretical Calculation under High Pressure

Liu

Dai

et al. 2019

Materials

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The structural, vibrational, and electronic characteristics in orpiment were performed in the diamond anvil cell (DAC), combined with a series of experimental and theoretical research, including Raman spectroscopy, impedance spectroscopy, atomic force microscopy (AFM), high-resolution transmission electron microscopy (HRTEM), and first-principles theoretical calculations. The isostructural phase transition at ~25.0 GPa was manifested as noticeable changes in the compressibility, bond lengths, and slope of the conductivity, as well as in a continuous change in the pressure dependence of the unit cell volume. Furthermore, a pressure-induced metallization occurred at ~42.0 GPa, accompanied by reversible electrical conductivity. We also determined the metallicity of orpiment at 45.0 GPa by first-principles theoretical calculations, and the results were in good agreement with the results of the temperature-dependent conductivity measurements. The HRTEM and AFM images of the recovered sample confirmed that orpiment remains in the crystalline phase with an intact layered structure and available crystal-shaped clusters. These high-pressure behaviors of orpiment present some crucial information on the structural phase transition, metallization, amorphization and superconductivity for the A2B3-type of engineering materials at high pressure.

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“…For example, emission and absorption spectra at the P edges of ternary phosphides MgSiP 2 , ZnSiP 2 and CdSiP 2 , were aligned by means of the P Kα line and L 2,3 bands of silicon were superimposed on them using x-ray electron spectroscopic data [12]. Similarly, the S K-and L-edges of several binary and ternary sulfides (including CuGaS 2 , AgGaS 2 and AgAsS 2 ) were juxtaposed by Lavrentiev et al [13,14]. A situation somewhat analogous to ours can be found in the work on semiconducting ternary sulfides [15] where the local p gap for S and for P was determined for Tl 3 PS 4 .…”

Section: Discussionmentioning

confidence: 99%

Element-specific gap in the p states for ternary semiconductors CuGaSe₂and ZnGeAs₂via alignment of x-ray emission and x-ray absorption spectra

Drahokoupil¹,

Šipr²,

Šimůneḱ³

2008

J. Phys.: Condens. Matter

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X-ray emission and x-ray absorption spectra at the K-edges of ternary semiconductors CuGaSe 2 and ZnGeAs 2 are aligned by measuring the corresponding Kβ 1,3 line in the apparatus used for recording the emission spectra and in the apparatus used for recording the absorption spectra. This makes it possible to determine the element-specific x-ray gap in the p states and to observe that this gap decreases if the electronegativity of the corresponding element increases. Additionally, spectra related to different atoms of the same compound were aligned by relying on theoretical x-ray emission bands. Calculations based on the local density approximation are able to reproduce the mutual positions of x-ray absorption bands of different elements of the same compound provided that a universal correction for the predicted onset of the conduction band is applied (by means of the so-called scissors operator).

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Electronic energy structure of As2S3, AsSI, AgAsS2, and TiS2 semiconductors

Cited by 10 publications

References 6 publications

Structure, electronic, and vibrational properties of amorphousAsS2andAgAsS2: Experimentally constrained density functional study

Structure, electronic, and vibrational properties of amorphousAsS2andAgAsS2: Experimentally constrained density functional study

Phase Transition and Metallization of Orpiment by Raman Spectroscopy, Electrical Conductivity and Theoretical Calculation under High Pressure

Element-specific gap in the p states for ternary semiconductors CuGaSe₂and ZnGeAs₂via alignment of x-ray emission and x-ray absorption spectra

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Electronic energy structure of As2S3, AsSI, AgAsS2, and TiS2 semiconductors

Cited by 10 publications

References 6 publications

Structure, electronic, and vibrational properties of amorphousAsS2andAgAsS2: Experimentally constrained density functional study

Structure, electronic, and vibrational properties of amorphousAsS2andAgAsS2: Experimentally constrained density functional study

Phase Transition and Metallization of Orpiment by Raman Spectroscopy, Electrical Conductivity and Theoretical Calculation under High Pressure

Element-specific gap in the p states for ternary semiconductors CuGaSe2and ZnGeAs2via alignment of x-ray emission and x-ray absorption spectra

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Product

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Element-specific gap in the p states for ternary semiconductors CuGaSe₂and ZnGeAs₂via alignment of x-ray emission and x-ray absorption spectra