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

AutorSilva Guillén, José Ángel; Canadell, Enric ; Ordejón, Pablo ; Guinea, F. ; Roldán, Rafael
Palabras claveTensile strain
Single-layer
Crystal-structure
ZrTe3
Pseudopotentials
Dichalcogenides
Graphene
ZrSe3
Semiconductor
Systems
Fecha de publicaciónjun-2017
EditorInstitute of Physics Publishing
Citación2D Materials 4(2): 025085 (2017)
ResumenAnalysis 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 di erent doping concentrations is studied by means of rstprinciples DFT calculations. It is suggested that for electron doping levels x (number of electrons per unit cell) 0.18-0.30e 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 e ect of spin-orbit coupling in the band dispersion is analysed. The DFT e ective masses are used to study the plasmon spectrum from an e ective low energy model. We nd that this material supports highly anisotropic plasmons, with opposite anisotropy for the electron and hole bands.
Versión del editorhttp://dx.doi.org/10.1088/2053-1583/aa6b92
URIhttp://hdl.handle.net/10261/151078
DOI10.1088/2053-1583/aa6b92
ISSN2053-1583
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