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

Abstract

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.

Transport properties and polarization phenomena in intercalated Ag x HfSe2 compounds

“…As opposed to this fact, copper and silver atoms, due to a spherical symmetry of 4s and 5s states, correspondingly, do not possess the tendency to establishment of such bonds, and their intercalation leads to an increase in parameter c as a rule. This was particularly shown in calculations of the distribution of the electron density in the Cu x TiS 2 compounds [12]; it also follows from the data on the determination of concentration dependences of unit cell parameters in the Cu x TiS 2 , Cu x TiSe 2 , and Cu x HfSe 2 compounds [13][14][15].…”

Graphene‐Based Electrodes

“…For example, the FET based on the mechanically cleaved monolayer MoS 2 exhibited a room-temperature On/ Off ratio exceeding 10 8 . [ 378 ] Several works have also suggested the potential applications of these 2D nanomaterials in Li-ion batteries [379][380][381] memories, [ 382 ] FET-based gas sensing, [ 374 ] and electrochemical sensing. [ 371 ] In addition, the large-scale preparation of these materials has been successfully demonstrated recently.…”

Preparation of amorphous TiS x thin film electrodes by the PLD method and their application to all-solid-state lithium secondary batteries

“…The electrode properties of TiS x thin films would be related to their electronic structure. The electronic structure of TiS 2 crystal has been studied by first-principle calculations [27,28]. This approach is useful for understanding the electrode performance of the amorphous TiS x films and the calculation is expected to be done in the near future.…”