Spin polarization driven by a charge-density wave in monolayer 1T−TaS2

Qingyun Zhang, Liyong Gan, Yingchun Cheng, Udo Schwingenschlögl

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Using first-principles calculations, we investigate the electronic and vibrational properties of monolayer T-phase TaS2. We demonstrate that a charge-density wave is energetically favorable at low temperature, similar to bulk 1T-TaS2. Electron-phonon coupling is found to be essential for the lattice reconstruction. The charge-density wave results in a strong localization of the electronic states near the Fermi level and consequently in spin polarization, transforming the material into a magnetic semiconductor with enhanced electronic correlations. The combination of inherent spin polarization with a semiconducting nature distinguishes the monolayer fundamentally from the bulk compound as well as from other two-dimensional transition metal dichalcogenides. Monolayer T-phase TaS2 therefore has the potential to enable two-dimensional spintronics. © 2014 American Physical Society.
Original languageEnglish (US)
JournalPhysical Review B
Issue number8
StatePublished - Aug 6 2014


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