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Intrinsic Magnetism and Electronic Structure of Graphene-like Be3C2 Nanoribbons and Their Si, Ge Analogues: A Computational Study

Abstract

Utilizing first-principle calculations, we perform a systematic study on the electronic and magnetic properties of recently proposed graphene-like Be3C2 nanostructures. We find although the Be3C2 nanosheet exhibits a Dirac feature under the nonmagnetic state, an intrinsic antiferromagnetism is preferred and it opens a sizeable band gap of 2.75 eV at the Dirac point. The edge stabilities of Be3C2 nanoribbons (Be3C2NRs) are revealed in detail, which indicate the armchair and zigzag edges with Be- and C-terminations are all possibly obtained by careful control of the H and Be chemical potentials. Akin to the Be3C2 nanosheet, these Be3C2NRs are also antiferromagnetic semiconductors regardless of edge shapes and terminations, whose band gaps are all insensitive to the ribbon width. Peculiar spintronic behaviors can be induced in the zigzag Be3C2NRs by electric fields, which can transform the Be-terminated nanoribbons into half-metals and turn the C-terminated ones into bipolar semiconductors or even spin-gapless-semiconductors. Similar electronic structures are also present in the Be3Si2 and Be3Ge2 nanostructures, which are antiferromagnetic semiconductors with smaller band gaps. The valence and conduction band edges of Be3C2NRs straddle the redox potentials of water, which are suitable for photocatalytic water splitting. While for the Be3Si2 and Be3Ge2 ones, their band edges could form a type-II band alignment with the MoSi2 nanosheet, for which the combined hetero-nanostructures possess a high power conversion efficiency up to 14-17% for photovoltaic solar cells. Our study demonstrates that the beryllium group-IV nanostructures exhibit versatile electronic and magnetic properties, which enable them many potential applications in nano-electrics and nano-energy devices.

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Publication details

The article was received on 10 Aug 2017, accepted on 11 Sep 2017 and first published on 12 Sep 2017


Article type: Paper
DOI: 10.1039/C7TC03619A
Citation: J. Mater. Chem. C, 2017, Accepted Manuscript
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    Intrinsic Magnetism and Electronic Structure of Graphene-like Be3C2 Nanoribbons and Their Si, Ge Analogues: A Computational Study

    Y. Ding and Y. Wang, J. Mater. Chem. C, 2017, Accepted Manuscript , DOI: 10.1039/C7TC03619A

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