Full-potential calculations of the electronic and optical properties of 1T and 2H phases of TaS2 intercalated with lithium

Reshak, A.H.

doi:10.1016/j.physb.2005.10.103

Cited by 6 publications

(1 citation statement)

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“…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: 86%

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: 86%

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

Reshak

2009

J. Phys. Chem. A

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Effects of Li and Na intercalation on electronic, bonding and thermoelectric transport properties of MX2 (M = Ta; X = S or Se) dichalcogenides – Ab initio investigation

Meziane

Feraoun

Ouahrani

et al. 2013

Journal of Alloys and Compounds

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Influence of torsional deformation on the electronic structure and optical properties of 1T-TaS2 monolayer

Bao

Yang

Wang

2022

Journal of Molecular Structure

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Full-potential calculations of the electronic and optical properties of 1T and 2H phases of TaS2 intercalated with lithium

Cited by 6 publications

References 15 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

Effects of Li and Na intercalation on electronic, bonding and thermoelectric transport properties of MX2 (M = Ta; X = S or Se) dichalcogenides – Ab initio investigation

Influence of torsional deformation on the electronic structure and optical properties of 1T-TaS2 monolayer

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Full-potential calculations of the electronic and optical properties of 1T and 2H phases of TaS2 intercalated with lithium

Cited by 6 publications

References 15 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

Effects of Li and Na intercalation on electronic, bonding and thermoelectric transport properties of MX2 (M = Ta; X = S or Se) dichalcogenides – Ab initio investigation

Influence of torsional deformation on the electronic structure and optical properties of 1T-TaS2 monolayer

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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