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Issue 2, 2013
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Two viable three-dimensional carbon semiconductors with an entirely sp2 configuration

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Abstract

Using the first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two viable three-dimensional (3D) carbon semiconductors with an entirely sp2 configuration, sp2-diamond and cubic-graphite. Both allotropes are more stable than the previously proposed K4-carbon and T-carbon and were confirmed to be dynamically stable. Interestingly, sp2-diamond and cubic-graphite behave as semiconductors, which is contrary to previously proposed all-sp2 metallic carbons. sp2-Diamond is a semiconductor with a direct band gap of 1.66 eV and cubic-graphite is an indirect semiconductor with a band gap of 2.89 eV. Further studies show that both sp2-diamond and cubic-graphite possess structural all-sp2 configurations but not electronic sp2 hybridizations. The very low densities and entirely sp2 configurations of sp2-diamond and cubic-graphite can be potentially applied in hydrogen-storage, photocatalysts and molecular sieves.

Graphical abstract: Two viable three-dimensional carbon semiconductors with an entirely sp2 configuration

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Publication details

The article was received on 13 Sep 2012, accepted on 02 Nov 2012 and first published on 05 Nov 2012


Article type: Paper
DOI: 10.1039/C2CP43221H
Citation: Phys. Chem. Chem. Phys., 2013,15, 680-684
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    Two viable three-dimensional carbon semiconductors with an entirely sp2 configuration

    C. He, L. Sun, C. Zhang and J. Zhong, Phys. Chem. Chem. Phys., 2013, 15, 680
    DOI: 10.1039/C2CP43221H

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