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

Abstract : 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.
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Submitted on : Friday, February 6, 2015 - 4:18:15 PM
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Pierluigi Cudazzo, Matteo Gatti, Angel Rubio. Interplay between structure and electronic properties of layered transition-metal dichalcogenides: Comparing the loss function of 1T and 2H polymorphs. Physical Review B : Condensed matter and materials physics, American Physical Society, 2014, 90, pp.205128. ⟨10.1103/PhysRevB.90.205128⟩. ⟨hal-01113952⟩

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