Anisotropic features in the electronic structure of the two-dimensional transition metal trichalcogenide TiS3 : electron doping and plasmons
Silva-Guillén, Jose Angel (Fundación IMDEA Nanociencia)
Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona)
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)
Guinea, Francisco (University of Manchester. Department of Physics and Astronomy)
Roldan, Rafael (Instituto de Ciencia de Materiales de Madrid)

Date:	2017
Abstract:	Analysis of the band structure of TiS 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 firstprinciples 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 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.
Grants:	European Commission 290846 European Commission 604391 Ministerio de Economía y Competitividad FIS2015-64886-C5-3-P Ministerio de Economía y Competitividad FIS2015-64886-C5-4-P Ministerio de Economía y Competitividad FIS2014-58445-JIN Ministerio de Economía y Competitividad SEV2013-0295 Ministerio de Economía y Competitividad SEV2015-0496 Agència de Gestió d'Ajuts Universitaris i de Recerca 2014/SGR-301
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades.
Language:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Published in:	2D Materials, Vol. 4, Núm. 2 (June 2017) , art. 25085, ISSN 2053-1583

DOI: 10.1088/2053-1583/aa6b92

Postprint 14 p, 2.2 MB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles