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Título: | Interplay between structure and electronic properties of layered transition-metal dichalcogenides: Comparing the loss function of 1T and 2H polymorphs |
Autor: | Cudazzo, Pierluigi CSIC; Gatti, Matteo; Rubio, Angel CSIC ORCID | Fecha de publicación: | 2014 | Editor: | American Physical Society | Citación: | Physical Review B 90(20): 205128 (2014) | Resumen: | Transition-metal dichalcogenides (TMD) share the same global layered structure, but distinct polymorphs are characterized by different local coordinations of the transition-metal atoms. Here we compared the 1T and 2H families of metallic TMD, both in the bulk and in the two-dimensional forms. By means of first-principles time-dependent density functional calculations of the loss function, we established the direct connection between the low-energy plasmon properties and the crystal-structure symmetry. The different atomic environments affect the d−d electron-hole excitations, which are prominent at low energies, resulting in distinct in-plane plasmon dispersions in the two families. Conversely, the different periodicity of the plasmon reappearance along the c axis perpendicular to the layers can be used to distinguish the various crystal structures of TMD. | Versión del editor: | http://dx.doi.org/10.1103/PhysRevB.90.205128 | URI: | http://hdl.handle.net/10261/136987 | DOI: | 10.1103/PhysRevB.90.205128 | Identificadores: | doi: 10.1103/PhysRevB.90.205128 issn: 2469-9950 e-issn: 2469-9969 |
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