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Designing Half-metallic Ferromagnetism by A New Strategy: The Example of Superhalogens Modified Graphitic C3N4

Abstract

Designing half-metallic ferromagnetism at atomic scale is always one of the hottest topics for scientific community due to its potential in spintronics applications. Although band alignment strategy is broadly adopted in semiconductors-based research, it has not touched the field of low-dimensional spintronics. Here, taking Graphitic C3N4 (g-C3N4) as an example, we show that perfect half-metallic ferromagnetism can be realized through band alignment strategy. According to the alignment of valence band maximum (VBM) and conduction band minimum (CBM) of g-C3N4, and highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of superhalogens, BF4 is predicted to be the promising building unit which induces half-metallic ferromagnetism in g-C3N4 sheet by forming hybrid structures. Verified by density functional simulations, we found that a net magnetic moment of 1 μB per BF4 is induced in the g-C3N4 sheet. The magnetic moment distributes evenly on the double-coordinated nitrogen atoms with ferromagnetic coupling, and dynamics simulations confirmed that the structure of g-C3N4 is well protected. Thus, our study proposes a promising way to design half-metallic ferromagnetism at atomic scale, which will evoke the further experimental interests.

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Publication details

The article was received on 08 Nov 2017, accepted on 12 Jan 2018 and first published on 12 Jan 2018


Article type: Paper
DOI: 10.1039/C7TC05087A
Citation: J. Mater. Chem. C, 2018, Accepted Manuscript
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    Designing Half-metallic Ferromagnetism by A New Strategy: The Example of Superhalogens Modified Graphitic C3N4

    Q. Yao, M. Lu, Y. Du, F. Wu, K. Deng and E. Kan, J. Mater. Chem. C, 2018, Accepted Manuscript , DOI: 10.1039/C7TC05087A

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