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Issue 37, 2017
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First-principles studies on the effects of halogen adsorption on monolayer antimony

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Abstract

Using first-principles calculations, we carry out systematic studies on the electronic, magnetic and structural properties of halogenated β-phase antimonene. We consider two different levels of halogen adatom coverage i.e. Θ = 1/8 and Θ = 1/18. It is found that F, Cl and Br adatoms act as acceptors whereas the I adatom acts as a donor. For a high coverage of Θ = 1/8, halogenated β-phase antimonene exhibits metallic characteristics. With a lower coverage of Θ = 1/18, through the adsorption of F, Cl and Br the semiconducting unstrained antimonene becomes metallic. In contrast, I-adsorbed antimonene remains semiconducting but exhibits magnetic behavior. We further investigate the effects of bi-axial strain on the halogenated β-phase antimonene. It is found that bi-axial strain can only induce ferromagnetism on the halogenated antimonene at Θ = 1/18. However, the ferromagnetism is suppressed when the applied strain is high. We uncover that the emergence of strain-dependent magnetism is attributed to the presence of localized states in the bandgap resulting from collective effects of bi-axial strain and the adsorption of halogen atoms.

Graphical abstract: First-principles studies on the effects of halogen adsorption on monolayer antimony

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Publication details

The article was received on 08 May 2017, accepted on 05 Sep 2017 and first published on 05 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP03028B
Citation: Phys. Chem. Chem. Phys., 2017,19, 25786-25795
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    First-principles studies on the effects of halogen adsorption on monolayer antimony

    K. H. Yeoh, T. L. Yoon, D. S. Ong, T. L. Lim and Y. Zuntu Abdullahi, Phys. Chem. Chem. Phys., 2017, 19, 25786
    DOI: 10.1039/C7CP03028B

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