Issue 19, 2022

Formation of magnetic anionic electrons by hole doping

Abstract

Electrides intrinsically hold some unique properties arising from the anionic electrons such as the low work function from their loosely bound nature and extended distribution due to their absence of restriction from atomic orbitals. Leveraging these properties, via first-principles calculations, we firstly propose a new nonmagnetic semiconducting electrene ZrCl2 ([ZrCl2]2+·2e), which is stable and can be easily exfoliated from its experimentally grown parent layered bulk. Moreover, a spontaneous spin splitting of the anionic electrons and consequently a nonmagnetic–magnetic phase transition are revealed in monolayer ZrCl2 at a critical doping concentration of 5.0 × 1014 cm−2. Assisted by the low-energy effective model, constrained random phase approximation simulation, and Anderson's theory, we demonstrate the mechanism of d0 magnetism in the doped monolayer ZrCl2 and confirm the dual localized and extended nature of these magnetic anionic electrons. These results enable electric-field controllable magnetism in electrenes, showing potential for novel spintronic applications.

Graphical abstract: Formation of magnetic anionic electrons by hole doping

Article information

Article type
Paper
Submitted
10 Feb 2022
Accepted
16 Apr 2022
First published
18 Apr 2022

J. Mater. Chem. C, 2022,10, 7674-7679

Formation of magnetic anionic electrons by hole doping

J. He, Y. Chen, Z. Wang, M. Yang, T. Yang, L. Shen, X. Xu, Y. Jiang, J. Chai, L. M. Wong, S. Wang, Y. P. Feng and J. Zhou, J. Mater. Chem. C, 2022, 10, 7674 DOI: 10.1039/D2TC00564F

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