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arXiv · 1702.08639

Fluorination-Enriched Electronic and Magnetic Properties in Graphene Nanoribbons

Duy Khanh Nguyen·Yu-Tsung Lin·Shih-Yang Lin·Yu-Huang Chiu·Ngoc Thanh Thuy Tran·Ming Fa-Lin
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Abstract

The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds, finite-size quantum confinement and edge structure. There exist C-C, C-F, and F-F bonds with the multi-orbital hybridizations. Fluorine adatoms can create the p-type metals or the concentration- and distribution-dependent semiconductors, depending on whether the $π$ bonding is seriously suppressed by the top-site chemical bonding. Furthermore, five kinds of spin-dependent electronic and magnetic properties cover the non-magnetic and ferromagnetic metals, the non-magnetic semiconductors, and the anti-ferromagnetic semiconductors with/without the spin splitting. The diverse essential properties are clearly revealed in the spatial charge distribution, the spin density, and the orbital-projected density of states.

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Duy Khanh Nguyen, Yu-Tsung Lin, Shih-Yang Lin, Yu-Huang Chiu, Ngoc Thanh Thuy Tran, Ming Fa-Lin. 2017-02-28. Fluorination-Enriched Electronic and Magnetic Properties in Graphene Nanoribbons. https://arxiv.org/abs/1702.08639

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