Anisotropic features in the electronic structure of the two-dimensional transition metal trichalcogenide TiS₃: electron doping and plasmons

Analysis of the band structure of TiS₃ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex orbital composition. The nature of the Fermi surface and Lindhard response function for different doping concentrations is studied by means of first-principles DFT calculations. It is suggested that for electron doping levels x (number of electrons per unit cell)  ∼0.18–0.30 e ⁻ the system could exhibit incommensurate charge or spin modulations which, however, would keep the metallic state whereas systems doped with smaller x would be 2D metals without any electronic instability. The effect of spin-orbit coupling in the band dispersion is analysed. The DFT effective masses are used to study the plasmon spectrum from an effective low energy model. We find that this material supports highly anisotropic plasmons, with opposite anisotropy for the electron and hole bands. (paper)