Abstract
Recent experiment reported the self-passivated electride Hf2S with excellent stability and continuous electrocatalytic ability [S. H. Kang et al., Sci. Adv. 6, eaba7416 (2020)]. Starting from its 2H-type layered structure, we have studied the electronic, magnetic, and transport properties of the electride Hf2S in the monolayer and multilayer forms by combining first-principles electronic structure calculations and Kubo formula approach. Our calculations indicate that these thin films of Hf2S electride are both dynamically and thermodynamically stable. Astonishingly, the calculations further show that the outmost Hf atoms and the surface electron gas of the Hf2S multilayers are spin polarized, while the inner Hf atoms and the electron gas in the interlayer regions remain nonmagnetic. Due to the magnetic surface, the multilayer Hf2S exhibits many unusual transport properties such as the surface anomalous Hall effect and the electric-field-induced layer Hall effect. Our theoretical predictions on Hf2S call for future experimental verification.
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