Temperature‐induced phonon behavior in titanium disulfide (TiS<sub>2</sub>) nanosheets

Dużyńska, Anna; Judek, Jarosław; Wilczyński, Konrad; Zberecki, K.; Łapińska, Anna; Wróblewska, Anna; Zdrojek, Mariusz

doi:10.1002/jrs.5637

Cited by 13 publications

(29 citation statements)

References 47 publications

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“…Moreover, the higher the temperature, the larger the thermal motion of the interlayer Ti atoms, thus increasing the FWHM of the BSh until fading, as it was observed experimentally. [ 35 ]…”

Section: Resultsmentioning

confidence: 99%

Physical Insights on the Phonon Dispersion of TiS₂

Barajas-Aguilar

Garay-Tapia²,

Strupiechonski

et al. 2023

Advcd Theory and Sims

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Titanium disulfide is a quasi-2D transition-metal dichalcogenide relevant for various potential applications. To exploit its technological capabilities, it is important to determine its fundamental properties including the lattice dynamics. The TiS 2 phonon dispersion curves available to date do not reproduce properly the experimental data for several reasons: i) all available experimental data are not taken into consideration, thus poor theory-experiment agreements have been obtained; ii) the (unknown) frequency of the infrared mode A 2u is erroneously assumed; and iii) such incorrect assignment has propagated in the literature, particularly in phonon dispersion calculations. It is presented here a thorough density functional theory analysis to determine the phonon dispersion curves of TiS 2 , accounting for the frequencies of all experimental phonon data available to date. These include the frequencies of nine zone-edge Raman active modes of Ag-intercalated TiS 2 , in addition to infrared, Raman, and neutron scattering data. An incorrect frequency assignment of the A 2u mode in the literature is thoroughly discussed. Moreover, results of attenuated total reflection terahertz spectroscopy applied to TiS 2 are provided. A self-intercalation paradigm is presented to give a rationale for the temperature dependence of the poorly understood Raman features observed in pristine TiS 2 at frequencies above the A 1g mode.

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“…Moreover, the higher the temperature, the larger the thermal motion of the interlayer Ti atoms, thus increasing the FWHM of the BSh until fading, as it was observed experimentally. [ 35 ]…”

Section: Resultsmentioning

confidence: 99%

Physical Insights on the Phonon Dispersion of TiS₂

Barajas-Aguilar

Garay-Tapia²,

Strupiechonski

et al. 2023

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

“…Although this peak position matches the calculated frequency of the

mode, it cannot be ascribed to this vibrational mode, the symmetry of which ( A 2 u ) makes it only IR active. The physical origin of this shoulder has been subject to several interpretations in the literature, but no general consensus has been reached to date [ 35 , 36 , 37 ]. Significantly, the presence of intercalated HA between the Ti-S layers does not affect the vibration modes in the measured range (see Figure 6 ).…”

Section: Resultsmentioning

confidence: 99%

Long-Term Stability of TiS2–Alkylamine Hybrid Materials

et al. 2022

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Layered TiS2 intercalated with linear alkylamines has recently attracted significant interest as a model compound for flexible n-type thermoelectric applications, showing remarkably high power factors at room temperature. The thermal and, particularly, environmental stability of such materials is, however, a still an open challenge. In this paper, we show that amine-intercalated TiS2 prepared by a simple mechanochemical process is prone to chemical decomposition through sulfur exsolution, and that the presence of molecular oxygen is likely to mediate the decomposition reaction. Through computational analysis of the possible reaction pathways, we propose that Ti-N adducts are formed as a consequence of amine groups substituting for S vacancies on the internal surfaces of the S-Ti-S layers. These findings provide insights for possible future applications of similar hybrid compounds as devices operating in ambient conditions, and suggest isolating them from atmospheric oxygen.

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“…For both bulk TiS 2 and exf-TiS 2 , three characteristic peaks at 233.7, 330.8 and 382.5 cm −1 are observed, corresponding to an in-plane E g mode, an out-of-plane A 1g mode and defects in TiS 2 , in accordance with the reported literature. 58 This indicates that the crystalline phase of TiS 2 is preserved after sonication and centrifugation treatment. Turning attention to the TPP–TiS 2 nanohybrid, while peaks that originate from A 1g and defects remain unchanged, the E g mode is found to be slightly down-shifted by 3.1 cm −1 as compared to the values of bulk TiS 2 and exf-TiS 2 .…”

Section: Resultsmentioning

confidence: 88%