Abstract
Exploring half-metallic nanostructures is a crucial solution for developing high-performance spintronic devices. Black phosphorene is an emerging two-dimensional material possessing strong anisotropic band structure and high mobility. Based on the first principles calculations, we investigated the electronic and magnetic properties of zigzag phosphorene nanoribbons (ZPNRs) with three different functionalization groups (OH/CN, OH/NO2, NH2/NO2) at the edges. We find that the interplay between edge functionalization and edge oxidation can induce the half metal phase in the ZPNRs, and the half metal phase can be controlled by the external transverse in-plane electric field and the proportion of the functional groups and edge oxidation. The results may pave a new way to construst nanoscale spintronic devices based on black phosphorene nanoribbons.
Highlights
Exploring half-metallic nanostructures is a crucial solution for developing high-performance spintronic devices
An in-plane homogeneous transverse electric field oriented from top to bottom, is applied to edge-modified zigzag phosphorene nanoribbons (ZPNRs) and referred to as the positive direction
Our spin-dependent generalized gradient approximation (SGGA)-PBE results show that the pristine ZPNRs are metals, and the PNRs with the edge phosphorus atoms passivated using OH/CN, OH/NO2 and NH2/NO2 are semiconductors
Summary
Exploring half-metallic nanostructures is a crucial solution for developing high-performance spintronic devices. Black phosphorene is an emerging two-dimensional material possessing strong anisotropic band structure and high mobility. Based on the first principles calculations, we investigated the electronic and magnetic properties of zigzag phosphorene nanoribbons (ZPNRs) with three different functionalization groups (OH/CN, OH/NO2, NH2/NO2) at the edges. Theoretical calculations have shown that half-metallicity may be realized in the zigzag graphene nanoribbon(ZGNR) either by applying a high in-plane homogeneous electric field or by chemically functionalizing zigzag-edges of the graphene nanoribbon with different groups such as H, COOH, OH, NO2, NH3, CH3, etc[29,30,31,32]. We investigated theoretically the effect of edge configurations on the electronic structure of a reconstructed zigzag edge of PNRs and found a general condition to induce a half-metallicity state. The ZPNRs with functionalization group OH/NO2(NH2/NO2) and oxidation at the edges are spin-polarized semimetals in (Ministry of Education), and Synergetic Innovation Center for Quantum Effects and Applications of Hunan, Hunan
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