Interplay between structure and electronic properties of layered transition-metal dichalcogenides: Comparing the loss function of 1T and 2H polymorphs

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.We acknowledge financial support from the European Research Council Advanced grant DYNamo (Grant No. ERC- 2010-AdG-267374), Spanish grant (Grant No. 2010-21282-C02-01), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), and European Commission project CRONOS (Grant No. 280879-2). This research was also supported by a Marie Curie FP7 Integration Grant within the Seventh European Union Framework Programme.Peer Reviewe