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

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

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

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
Volume4
Issue number1
DOIs
StatePublished - Dec 8 2014

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