The Interface between Gd and Monolayer MoS2: A First-Principles Study

Xuejing Zhang, Wenbo Mi, Xiaocha Wang, Yingchun Cheng, Udo Schwingenschlögl

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19 Scopus citations


We analyze the electronic structure of interfaces between two-, four- and six-layer Gd(0001) and monolayer MoS2 by first-principles calculations. Strong chemical bonds shift the Fermi energy of MoS2 upwards into the conduction band. At the surface and interface the Gd f states shift to lower energy and new surface/interface Gd d states appear at the Fermi energy, which are strongly hybridized with the Mo 4d states and thus lead to a high spin-polarization (ferromagnetically ordered Mo magnetic moments of 0.15 μB). Gd therefore is an interesting candidate for spin injection into monolayer MoS2.
Original languageEnglish (US)
JournalScientific Reports
Issue number1
StatePublished - Dec 8 2014


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