Electronic Structure of the Fe-doped TiSe2 Material: What Quantum Conditions Improve the Efficiency in the Energy Transmission Technology?

The world research for renewable energy sources is essential to improving the life quality in urban areas, environmental conservation, and increasing energy conversion effectiveness. In this context, advanced materials with superior conductive phenomena are essential to decrease the loss of energy during the electrical transmission in wires from the energy sources. To reach these aims, solid-state materials with lamellar structures can be investigated as exciting candidates for wires of low thermal dissipation from superconductive effect because of their unusual electronic structure. In these materials, the short and long distances physical interactions among the layers determine the atomic distributions and chemical bonding formation, modulating the properties. One of the most relevant examples of this class of materials is the transition metal dichalcogenides (TMD), which present semiconductor and superconductor behaviors in lamellar structures formed by a transition metal (M) and chalcogenide (X) atoms in an MX2 stoichiometry. Into each lamella, there are M-X covalent bonds to sustain the chemical structure, while van der Waals forces connect the lamellas promoting high intramolecular spaces responsible for the modulation of the conductive property. Furthermore, there are [MX6] regular octahedra in P-3m1 space group (1T phase) and trigonal prismatic clusters in P63/mmc space group (2H phase). In this chapter, the electronic and conductive properties of the TiSe2 material is discussed from a theoretical point of view based on the quantum approach of the Density Functional Theory (DFT) describing the influence of the Fe-doping change on the superconductor profile.