X-ray Photoelectron Spectroscopy of Sb<sub>2</sub>S<sub>3</sub>Crystals

Grigas, J.; Talik, E.; Lazauskas, V.

doi:10.1080/01411590290020448

Cited by 36 publications

(44 citation statements)

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“…Sb atoms are able to donate electrons to S atoms during lattice displacements, and hence increase the magnitude of their respective Born effective charges. These results agree with X-ray photoelectron spectroscopy studies that describe the bonding in Sb 2 S 3 as tight covalent 34 . We also obtain the high-frequency dielectric tensor ∞ which is diagonal as shown in Table II.…”

Section: A Symmetry Reductionsupporting

confidence: 82%

First-principles study of the lattice dynamics of Sb₂S₃

Liu

Chua

Sum

et al. 2014

Phys. Chem. Chem. Phys.

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We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account using a mixed-space approach, resulting in the splitting of longitudinal and transverse optical (LO-TO) phonon branches near the zone center. Zone-center frequencies agree well with Raman scattering experiments. Due to the slow decay of the interatomic force constants (IFC), a minimal 2 × 4 × 2 supercell (P nma setting) with 320 atoms is crucial for an accurate determination of the dispersion relations. Smaller supercells result in artificial acoustic phonon softening and unphysical lifting of degeneracies along high symmetry directions. We propose a scheme to investigate the convergence of the IFC with respect to the supercell sizes. The phonon softening can be attributed to the periodic images that affect the accuracy of the force constants, and the truncation of long-ranged forces. The commensuration of the q-vectors with the supercell size is crucial to preserve degeneracies in Sb2S3 crystals.

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Section: A Symmetry Reductionsupporting

confidence: 82%

First-principles study of the lattice dynamics of Sb₂S₃

Liu

Chua

Sum

et al. 2014

Phys. Chem. Chem. Phys.

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“…The position of S 2p 3/2 is at 160.7 eV and for S 2p 1/2 ¼ 162 eV. In Sb 2 S 3 these values are 161.5 eV and 162 eV, respectively [13]. For S, the chemical shift is in the opposite direction in relation to Bi, i.e.…”

Section: Ab Initio Calculation Of the Atomic Charge Bond Strength Anmentioning

confidence: 95%

X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

Grigas

Talik

Lazauskas

2002

phys. stat. sol. (b)

138

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PACS: 71.20.Ps; 79.60.BmThe paper presents the X-ray photoelectron spectra (XPS) of the valence band and core levels of the semiconductive Bi 2 S 3 single crystal, which shows anomalies in various physical properties and weak phase transitions without change of symmetry. The XPS were measured with monochromatized Al K a radiation in the energy range 0-1400 eV and the temperature range 160-460 K. The valence band is located 0.55-6.5 eV below the Fermi level and shows non-linear dependence on temperature. Experimental energies of the valence band and core levels are compared with the results of theoretical ab initio calculations of the molecular model of the Bi 2 S 3 crystal. The chemical shifts in the Bi 2 S 3 crystal for the Bi and S states are obtained. Results revealed the origin of a weak polarity of the crystals at room temperature, which results in anomalies in the physical properties, and shifts the Fermi level and all the electronic spectrum.

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“…Grigas, Talik, and Audzijonis [12] revealed a new phenomenon -splitting of the core levels of SbSI crystals. This is the first observation of the splitting of XPS in ferroelectric crystals.…”

Section: Theoretical Investigation Of Core-level Splitting In Antifermentioning

confidence: 99%

“…To explain it we need a more precise calculation of the contribution of separate atoms to the total density of states. The authors [12,13] had measured X-ray photoelectron emission spectra (XPS) of the SbSI crystals of valence bands (VB) and core levels (CL). XPS results showed the splitting of the CL [12].…”

Section: Introductionmentioning

confidence: 99%

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Theoretical investigation of the electronic structure of a ferroelectric SbSI cluster at a phase transition

Audzijonis¹,

Gaigalas²,

Žigas³

et al. 2005

Open Physics

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This paper presents the theoretical investigation of energy levels of valence bands (VB) and core levels (CL) of the ferroelectric SbSI single crystals in antiferroelectric and ferroelectric phases. Since the best approximation for the deep VB levels is a calculation by the Hartree-Fock method, the molecular model of a SbSI crystal was used for calculations. This model of the crystal was also used for calculations of the total density of states. It was found that the VB and CL of this ferroelectric semiconductor are sensitive to the small lattice distortion at the phase transition, and that an average of the total density of states, when all atoms participate in oscillations of all normal modes, are more similar to the experimental X-ray photoelectron spectra (XPS). The experimental splitting of CL obtained by XPS was compared with the theoretically calculated one by two different methods. The cluster model calculations showed that the splitting of the CL in SbSI might be caused by photoelectron emission from the atoms, which have different valence state, at the surface.

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X-ray Photoelectron Spectroscopy of Sb₂S₃Crystals

Cited by 36 publications

References 0 publications

First-principles study of the lattice dynamics of Sb₂S₃

First-principles study of the lattice dynamics of Sb₂S₃

X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

Theoretical investigation of the electronic structure of a ferroelectric SbSI cluster at a phase transition

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X-ray Photoelectron Spectroscopy of Sb2S3Crystals

Cited by 36 publications

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First-principles study of the lattice dynamics of Sb2S3

First-principles study of the lattice dynamics of Sb2S3

X-ray Photoelectron Spectra and Electronic Structure of Bi2S3 Crystals

Theoretical investigation of the electronic structure of a ferroelectric SbSI cluster at a phase transition

Contact Info

Product

Resources

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X-ray Photoelectron Spectroscopy of Sb₂S₃Crystals

First-principles study of the lattice dynamics of Sb₂S₃

First-principles study of the lattice dynamics of Sb₂S₃