Thermoreflectance studies of transition-metal dichalcogenides between 1 and 9 eV

Borghesi, A.; Chen, Chenjia; Guizzetti, G.; Nosenzo, L.; Reguzzoni, E.; Stella, A.; Lévy, F.

doi:10.1103/physrevb.33.2422

Cited by 14 publications

(8 citation statements)

References 25 publications

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“…There exist a number of band structure calculations for the TiS 2 compound. [7][8][9][10][11][12][13][14][15][16][17][18][19] Measurement of the polarized X-ray absorption near-edge spectra, [20][21][22] thermoreflectance, 23 and infrared spectra 24 of these compounds in charged density wave (CDW) states has further contributed to the interest in these compounds. The optical properties of the TiX 2 compounds have been measured by several researchers.…”

Section: Introductionmentioning

confidence: 99%

“…There exist a number of band structure calculations for the TiS 2 compound. − Measurement of the polarized X-ray absorption near-edge spectra, − thermoreflectance, and infrared spectra of these compounds in charged density wave (CDW) states has further contributed to the interest in these compounds. The optical properties of the TiX 2 compounds have been measured by several researchers. ,,,− As a natural extension of our previous work − of 2H-MoS 2 , 1T-/2H-TaS 2 /Se 2 , 1T-TiX 2 (X = S, Se, Te), 1T-TiS 2 intercalated with lithium, and 2H-WSe 2 intercalated with Cu. We thought it would also be interesting to perform calculations of TiS 2 intercalated with different sites and concentrations of Cu and to study the effect of intercalated Cu on the structural and optical properties.…”

Section: Introductionmentioning

confidence: 99%

“…The optical properties of the TiX 2 compounds have been measured by several researchers. 8,9,23,[25][26][27][28][29] As a natural extension of our previous work [30][31][32][33][34] of 2H-MoS 2 , 1T-/2H-TaS 2 /Se 2 , 1T-TiX 2 (X ) S, Se, Te), 1T-TiS 2 intercalated with lithium, and 2H-WSe 2 intercalated with Cu. We thought it would also be interesting to perform calculations of TiS 2 intercalated with different sites and concentrations of Cu and to study the effect of intercalated Cu on the structural and optical properties.…”

Section: Introductionmentioning

confidence: 99%

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Copper-Intercalated TiS₂: Electrode Materials for Rechargeable Batteries as Future Power Resources

Reshak

2009

J. Phys. Chem. A

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We report results of first-principles total-energy calculations of structural and optical properties of the TiS(2) single crystals intercalated with copper. Calculations have been performed using an all-electron, full potential, linearized, augmented, plane-wave method based on density functional theory using generalized gradient approximation for the exchange correlation energy functional. To complete the fundamental characteristics of these compounds, we have calculated and analyzed their linear optical susceptibilities. We demonstrate the efficiency of using a full potential on the band structure, density of states, and the optical properties. We compare our results of the intercalated Cu in different sites and concentrations with the host TiS(2) compound to ascertain the effect of Cu intercalation on the electronic and optical properties. Our calculations have shown that the electronic and optical properties are influenced significantly by the location and concentration of the Cu intercalate in the host compound. The Cu-s and Cu-p bands are very broad and do not contribute much to the density of states. The density of states and the electron charge density show that all Ti-Ti and S-S bonds are basically of ionic character and that Ti-S bonds are of covalent character. No covalent electrons are found between Cu and S atoms; that is, no covalent bond exists between the Cu and S atoms. The Cu atoms are ionic in the intercalated compounds.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Copper-Intercalated TiS₂: Electrode Materials for Rechargeable Batteries as Future Power Resources

Reshak

2009

J. Phys. Chem. A

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“…Although the available body of research is somewhat smaller compared to other TMDCs such as MoS 2 , the pristine materials have been investigated with a wide range of experimental techniques such as various optical methods [2,4,13,21,24,[26][27][28][29][30][31][32][33][34], photoemission [13,20,[35][36][37][38][39], x-ray diffraction [22,40], and Raman spectroscopy [7-9, 11, 13-15, 17, 19-23, 41-46]. But also resistivity [40,[47][48][49], conductivity [3,43] Hall coefficient, [47], magnetic susceptibility [3], scanning transmission electron microscopy [39], and electron energy-loss [50,51] experiments were performed.…”

Section: Introductionmentioning

confidence: 99%

Potassium-intercalated bulk HfS$_2$ and HfSe$_2$: Phase stability, structure, and electronic structure

Habenicht,

Simon,

Richter

et al. 2020

Preprint

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We have studied potassium-intercalated bulk HfS2 and HfSe2 by combining transmission electron energy loss spectroscopy, angle-resolved photoemission spectroscopy and density functional theory calculations. The results reveal insights into (1) the intercalation process itself, (2) its effect on the crystal structures, (3) the induced semiconductor-to-metal transitions, and (4) the accompanying appearance of charge carrier plasmons and their dispersions.Calculations of the formation energies and the evolution of the energies of the charge carrier plasmons as a function of the potassium content show that certain, low potassium concentrations x are thermodynamically unstable. This leads to the coexistence of undoped and doped domains if the provided amount of the alkali metal is insufficient to saturate the whole crystal with the minimum thermodynamically stable potassium stoichiometry. Beyond this threshold concentration the domains disappear, while the alkali metal and charge carrier concentrations increase continuously upon further addition of potassium.At low intercalation levels, electron diffraction patterns indicate a significant degree of disorder in the crystal structure. The initial order in the out-of-plane direction is restored at high x while the crystal layer thicknesses expand by 33 − 36 %. Calculations suggest that this expansion reaches its maximum at doping levels of x ≈ 0.25 before it reverses slightly for higher concentrations. Superstructures emerge parallel to the planes which we attribute to the distribution of the alkali metal rather than structural changes of the host materials. The in-plane lattice parameters change by not more than 1 %.The introduction of potassium causes the formation of charge carrier plasmons whose nature we confirmed by calculating the loss functions and their intraband and interband contributions. The observation of this semiconductor-to-metal transition is supported by calculations of the density of states (DOS) and band structures as well as angle-resolved photoemission spectroscopy.The calculated DOS hint at the presence of an almost ideal two-dimensional electron gas at the Fermi level for x < 0.6.The plasmons exhibit quadratic momentum dispersions which is in agreement with the behavior expected for an ideal electron gas.

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“…In the crystal structure, layers stack along the c axis via van der Waals forces. 9 Many kinds of atoms and organic molecules can be intercalated into the van der Waals gap sites of layered TMDs, causing dramatic changes in physical properties of the host materials 10,11 and generating a wide variety of magnetic orderings in these so-called intercalated transition metal dichalcogenides (ITMDs). 10 Owing to their ability to exist in more than one oxidation state, investigation of transition metals and their role in electronic and transport properties of the aforementioned complexes is of great interest.…”

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confidence: 99%

Accessing new 2D semiconductors with optical band gap: synthesis of iron-intercalated titanium diselenide thin films via LPCVD

et al. 2018

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Thermoreflectance studies of transition-metal dichalcogenides between 1 and 9 eV

Cited by 14 publications

References 25 publications

Copper-Intercalated TiS₂: Electrode Materials for Rechargeable Batteries as Future Power Resources

Copper-Intercalated TiS₂: Electrode Materials for Rechargeable Batteries as Future Power Resources

Potassium-intercalated bulk HfS$_2$ and HfSe$_2$: Phase stability, structure, and electronic structure

Accessing new 2D semiconductors with optical band gap: synthesis of iron-intercalated titanium diselenide thin films via LPCVD

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Thermoreflectance studies of transition-metal dichalcogenides between 1 and 9 eV

Cited by 14 publications

References 25 publications

Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources

Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources

Potassium-intercalated bulk HfS$_2$ and HfSe$_2$: Phase stability, structure, and electronic structure

Accessing new 2D semiconductors with optical band gap: synthesis of iron-intercalated titanium diselenide thin films via LPCVD

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Resources

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Copper-Intercalated TiS₂: Electrode Materials for Rechargeable Batteries as Future Power Resources

Copper-Intercalated TiS₂: Electrode Materials for Rechargeable Batteries as Future Power Resources