2017/09/20 by Nicki Frank Hinsche, Kristian Sommer Thygesen · 47 citations
Chemistry · Materials Science · Physics and Astronomy · #2D Materials and Applications #Advanced Physical and Chemical Molecular Interactions #Boltzmann constant #Density functional theory #Electronic structure #Graphene research and applications #Metal #Monolayer #Transition metal #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/2053-1583/aa8e6c
published in 2D Materials 5(1), 015009 (IOP Publishing) · accepted in IOPscience 2D Materials, supplemental material is available on the publishers page
arxiv created 2017/09/20 · openalex publication_date 2017/09/22 · arxiv updated 2017/10/05 · openalex created_date 2017/10/06 · openalex updated_date 2026/08/06
Abstract Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the semicondcucting members of this family. In this paper we extend these studies by investigating the influence of electron–phonon coupling on the electronic transport properties and band renormalization of prototype inherent metallic bulk and monolayer TaS 2 . Based on density functional perturbation theory and semi-classical Boltzmann transport calculations, promising room temperature mobilities and sheet conductances are found, which can compete with other established 2D materials, leaving TaS 2 as promising material candidate for transparent conductors or as atomically thin interconnects. Throughout the paper, the electronic and transport properties of TaS 2 are compared to those of its isoelectronic counterpart TaSe 2 and additional informations to the latter are given. We furthermore comment on the conventional superconductivity in TaS 2 , where no phonon-mediated enhancement of T C in the monolayer compared to the bulk state was found.