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Issue 14, 2017
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Novel bonding patterns and optoelectronic properties of the two-dimensional SixCy monolayers

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Abstract

The search for new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Herein, we report a comprehensive theoretical prediction of 2D SiC compounds with different stoichiometries from C-rich to Si-rich. In addition to the previously known hexagonal SiC sheet, we identified two types of hitherto-unknown structural motifs with distinctive bonding features. The first type of 2D SiC monolayer, including t-SiC and t-Si2C sheet, can be described by tetragonal lattice. Among them, t-SiC monolayer sheet is featured by each carbon atom binding with four neighboring silicon atoms in almost the same plane, constituting a quasi-planar four-coordinated rectangular moiety. More interestingly, our calculations demonstrate that this structure exhibits a strain-dependent insulator–semimetal transition, suggesting promising applications in strain-dependent optoelectronic sensors. The second type of 2D SiC sheet is featured by silagraphyne with acetylenic linkages (–C[triple bond, length as m-dash]C–). Silagraphyne shows both high pore sizes and Poisson's ratio. These properties make it a potentially important material for applications in separation membranes and catalysis. Moreover, one of the proposed structures, γ-silagraphyne, is a direct-band-gap semiconductor with a bandgap of 0.89 eV, which has a strong absorption peak in the visible-light region, giving a promising application in ultra-thin transistors, optical sensor devices and solar cell devices.

Graphical abstract: Novel bonding patterns and optoelectronic properties of the two-dimensional SixCy monolayers

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Publication details

The article was received on 15 Dec 2016, accepted on 27 Feb 2017 and first published on 27 Feb 2017


Article type: Paper
DOI: 10.1039/C6TC05415C
Citation: J. Mater. Chem. C, 2017,5, 3561-3567
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    Novel bonding patterns and optoelectronic properties of the two-dimensional SixCy monolayers

    D. Fan, S. Lu, Y. Guo and X. Hu, J. Mater. Chem. C, 2017, 5, 3561
    DOI: 10.1039/C6TC05415C

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