A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe2 Multilayers for Energy Storage

In this work, the electronic and mechanical properties of bulk TiSe 2 were studied, and the effects of confinement on the compound, into mono-, bi-, and tri-layered systems, on the electronic and mechanical properties using DFT-based calculations within the Generalized Gradient Approximation (GGA) using Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional. Lithium atoms were placed at different adsorption sites of the TiSe 2 monolayer to study the consequences on the electronic and mechanical properties and to identify the most favourable adsorption site for Li in the TiSe 2 systems. Mono -, bi-, and tri-layered systems have associated a metallic behaviour, similar to the bulk material. Young’s modulus for mono-, bi-, and tri-layered systems show similar behaviour to the bulk case. On the other hand, monolayers with Li are metallic when Li atoms are placed at the surface; and this behaviour could be favourable to facilitate electronic transport by the monolayer. Finally, the mechanical properties analysis supported that the better adsorption sites are those labelled as Top and Hollow.