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Half-metallic and magnetic semiconducting behaviors of metal-doped blue phosphorus nanoribbon from first-principles calculations

Abstract

We investigate the electronic and magnetic properties of substitutional metal atom impurities in two-dimensional (2D) blue phosphorene nanoribbons using the first-principles calculations. In impure zigzag blue phosphorene nanoribbons (zBPNRs), a metal atom substitutes for a P atom at position “A/B”. The V-“B”structure shows half-metallic properties, while the Mn-“A/B”, V-“A”, Fe-“B”, and Cr-“A/B” structures show magnetic semiconductor properties. In addition, the Fe-“A” system shows magnetic metallic properties. On the other hand, for metal-doped armchair blue phosphorene nanoribbons (aBPNRs), the Mn-“A/B”, V-“A”, Fe-“A/B”, and Cr-“A/B” structures show magnetic semiconductor properties, while the V-“B” structure shows nonmagnetic properties. We find that the magnetic properties of such substitutional impurities can be understood regarding the exchange splitting of the metal 3d orbitals. And from analyzing the electron orbitals, the main contribution of the DOS for every system comes from the d and p orbitals. These results provide excellent candidates of new magnetic semiconductors and half-metals for spintronic devices based on blue phosphorenes.

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Publication details

The article was accepted on 13 Feb 2018 and first published on 13 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08635K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Half-metallic and magnetic semiconducting behaviors of metal-doped blue phosphorus nanoribbon from first-principles calculations

    S. Zhu, C. T. Yip, S. Peng, K. Wu, K.L. Yao, C. L. Mak and C. Lam, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08635K

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