Electronic structure of low-pressure and high-pressure phases of silicon disulfide

Блецкан, Д. І.; Вакульчак, В. В.; Глухов, К. Э.

doi:10.1007/s00339-014-8584-z

Cited by 6 publications

(3 citation statements)

References 21 publications

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“…Further increase of pressure leads to the HP2-SiS 2 phase at 3.5 GPa 32,36 , again with P 2 1 /c space group, and again with edge-and corner-sharing tetrahedra, in this case, however, with a 3D connectivity network with large cavities 32 . Finally, at 4 GPa, a tetragonal I 42d structure denoted as HP3-SiS 2 takes over, a phase formed by strictly corner-sharing tetrahedra that are slightly distorted and span the whole threedimensional space [32][33][34][36][37][38] . The same structure as HP3-SiS 2 is adopted by CO 2 phase V at high pressures 5 and it can be viewed as a partially collapsed version of SiO 2 β-cristobalite 6 .…”

Section: Introductionmentioning

confidence: 99%

“…Limited to relatively low pressures, the structural evolution of SiS 2 has also been accurately described32. The ambient-pressure stable phase known as NP-SiS 2 has orthorhombic Ibam structure and consists of distorted edge-sharing tetrahedra forming 1D chains which interact via weak van der Waals forces323334353637383940. At 2.8 GPa, a first high-pressure phase HP1-SiS 2 3236 appears, with monoclinic space group P 2 1 / c , by interconnection of the NP-SiS 2 chains to form 2D layers32.…”

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confidence: 99%

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Creating new layered structures at high pressures: SiS2

Plašienka

Martoňák

Tosatti

2016

Sci Rep

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Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS2, isoelectronic to SiO2, CO2 and CS2, is a material whose phases known experimentally up to 6 GPa exhibit 1D chain-like, 2D layered and 3D tetrahedral structures. We present highly predictive ab initio calculations combined with evolutionary structure search and molecular dynamics simulations of the structural and electronic evolution of SiS2 up to 100 GPa. A highly stable CdI2-type layered structure, which is octahedrally coordinated with space group surprisingly appears between 4 and up to at least 100 GPa. The tetrahedral-octahedral switch is naturally expected upon compression, unlike the layered character realized here by edge-sharing SiS6 octahedral units connecting within but not among sheets. The predicted phase is semiconducting with an indirect band gap of about 2 eV at 10 GPa, decreasing under pressure until metallization around 40 GPa. The robustness of the layered phase suggests possible recovery at ambient pressure, where calculated phonon spectra indicate dynamical stability. Even a single monolayer is found to be dynamically stable in isolation, suggesting that it could possibly be sheared or exfoliated from bulk -SiS2.

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Section: Introductionmentioning

confidence: 99%

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confidence: 99%

Creating new layered structures at high pressures: SiS2

Plašienka

Martoňák

Tosatti

2016

Sci Rep

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“…bulk SiSe 2 and SiS 2 , in contrast, consist of long edge-sharing chains of SiSe 4 and SiS 4 tetrahedrons, which are held together via van der Waals forces [3] [4] (see Figure 1) but their syntheses and properties are relatively less explored. The ternary alloy system Si(Se x S 1-x ) 2 is believed to possess an indirect band gap ranging from approximately 1.73±0.05 eV (experimental value [5]) for SiSe 2 up to 2.44 eV (prediction [6]) or 5.0 eV (prediction [7]) for SiS 2 (note that the experimental band gap is absent in the literature for SiS 2 ). The range of band gaps is very interesting for a variety of optoelectronic devices.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, characterization and chemical stability of silicon dichalcogenides, Si(Se S1−)2

Chen

Zhang

Krishna

et al. 2016

Journal of Crystal Growth

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Silicon dichalcogenides have an intriguing crystal structure consisting of long tetrahedral chains held together by van der Waals forces but the electronic and optical properties have been less explored. In the present work, bulk SiSe 2 , SiS 2 , and Si(Se x S 1-x) 2 were synthesized by the congruent melt growth method and characterized by Raman spectroscopy, X-ray Diffraction and UV/visible/IR transmission measurements supported by first-principles calculations. First-principles calculations reveal a nearly linear decrease of band gap energy in Si(Se x S 1-x) 2 with increasing Se content, i.e., from SiS 2 to SiSe 2 which corresponds with a blue-shift in the transmission spectra from bulk SiSe 2 to Si(Se 0.6 S 0.4) 2 , and to SiS 2. Air stability tests demonstrate the formation of toxic H 2 Se/H 2 S gas from sample oxidation at room temperature upon exposure to ambient air, and great care should be paid when handling these materials.

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Synthesis and Raman spectroscopy of a layered SiS2 phase at high pressures

Jiang

Goncharov

et al. 2018

The Journal of Chemical Physics

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Dichalcogenides are known to exhibit layered solid phases, at ambient and high pressures, where 2D layers of chemically bonded formula units are held together by van der Waals forces. These materials are of great interest for solid-state sciences and technology, along with other 2D systems such as graphene and phosphorene. SiS is an archetypal model system of the most fundamental interest within this ensemble. Recently, high pressure (GPa) phases with Si in octahedral coordination by S have been theoretically predicted and also experimentally found to occur in this compound. At variance with stishovite in SiO, which is a 3D network of SiO octahedra, the phases with octahedral coordination in SiS are 2D layered. Very importantly, this type of semiconducting material was theoretically predicted to exhibit continuous bandgap closing with pressure to a poor metallic state at tens of GPa. We synthesized layered SiS with octahedral coordination in a diamond anvil cell at 7.5-9 GPa, by laser heating together elemental S and Si at 1300-1700 K. Indeed, Raman spectroscopy up to 64.4 GPa is compatible with continuous bandgap closing in this material with the onset of either weak metallicity or of a narrow bandgap semiconductor state with a large density of defect-induced, intra-gap energy levels, at about 57 GPa. Importantly, our investigation adds up to the fundamental knowledge of layered dichalcogenides.

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Electronic structure of low-pressure and high-pressure phases of silicon disulfide

Cited by 6 publications

References 21 publications

Creating new layered structures at high pressures: SiS2

Creating new layered structures at high pressures: SiS2

Synthesis, characterization and chemical stability of silicon dichalcogenides, Si(Se S1−)2

Synthesis and Raman spectroscopy of a layered SiS2 phase at high pressures

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