Superconducting properties in doped 2M-WS2 from first principles

A new member of the transition metal dichalcogenide (TMD) family, 2M-WS2, has been recently discovered and shown to display superconductivity with a critical temperature (Tc) of 8.8 K, the highest Tc among superconducting TMDs at ambient pressure. Using first-principles calculations combined with th...

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Bibliographic Details
Published inJournal of materials chemistry. C, Materials for optical and electronic devices Vol. 10; no. 20; pp. 7917 - 7924
Main Authors Paudyal, Hari, Margine, Elena R
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 26.05.2022
Subjects
Coupling
Doping
First principles
Molybdenum
Niobium
Phonons
Pressure
Superconductivity
Tantalum
Transition metal compounds
Tungsten disulfide
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Summary:A new member of the transition metal dichalcogenide (TMD) family, 2M-WS2, has been recently discovered and shown to display superconductivity with a critical temperature (Tc) of 8.8 K, the highest Tc among superconducting TMDs at ambient pressure. Using first-principles calculations combined with the Migdal-Eliashberg formalism, we explore how the superconducting properties of 2M-WS2 can be enhanced through doping. Mo, Nb, and Ta are used as dopants at the W sites, while Se is used at the S sites. We demonstrate that the monotonous decrease in the Tc observed experimentally for Mo and Se doping is due to the decrease in density of states at the Fermi level and the electron–phonon coupling of the low-energy phonons. In addition, we find that a noticeable increase in the electron–phonon coupling could be achieved when doping with Nb and Ta, leading to an enhancement of the Tc of up to 50% compared to the undoped compound.
ISSN:2050-7526
2050-7534
DOI:10.1039/d2tc01173e