An intrinsic room-temperature half-metallic ferromagnet in a metal-free PN2 monolayer

Abstract

In spintronics, the embodiment of abundance availability, long spin relaxation time, complete spin-polarization and high Curie temperature (T_C) in intrinsic metal-free half-metallic ferromagnets (MFHMFs) are highly desirable and challenging. In this work, employing density functional theory, we first propose a dynamically, thermally, and mechanically stable two-dimensional (2D) intrinsic MFHMF, i.e. a MoS₂-like PN₂ monolayer, which possesses not only completely spin-polarized half-metallicity, but also an above-room-temperature T_C (385 K). The half-metallic gap is calculated to be 1.70 eV, which can effectively prevent the spin–flip transition caused by thermal agitation. The mechanism of magnetism in the PN₂ monolayer is mainly derived from the p electron direct exchange interaction that separates from usual d-state magnetic materials. Moreover, the robustness of the ferromagnetism and half-metallicity is observed against an external strain and carrier (electron or hole) doping. Surprisingly, electron doping can effectively increase the Curie temperature of the PN₂ monolayer. The proposed research work provides an insight that PN₂ can be a promising candidate for realistic room-temperature metal-free spintronic applications.