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A CO monolayer: first-principles design of a new direct band-gap semiconductor with excellent mechanical properties

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Abstract

Group V monolayers, e.g., nitrogene, phosphorene, arsenene, and antimonene have recently emerged as attractive candidates for electronic and optoelectronic applications. However, these pristine monolayers are not able to possess direct band gaps suitable for ultraviolet–blue photoresponse. First-principles calculations show that the Pmma-CO monolayer has a direct band gap of 2.4 eV, and predict that the system has a good stability. Unlike an easy direct–indirect gap transition under small strains in phosphorene, the direct band gap feature of Pmma-CO is maintained under a strain up to 12%. Surprisingly, Pmma-CO shows excellent mechanical stability with an anisotropic in-plane stiffness up to 475.7 N m−1 along the b direction, which is higher than that of graphene. The in-plane hole carrier mobility is predicted to be 746.42 cm2 V−1 s−1, similar to that of black phosphorene. When synthesized, the Pmma-CO monolayer may have great potential in the design of new ultraviolet/blue optoelectronic devices.

Graphical abstract: A CO monolayer: first-principles design of a new direct band-gap semiconductor with excellent mechanical properties

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Publication details

The article was received on 07 Dec 2016, accepted on 23 Jan 2017 and first published on 24 Jan 2017


Article type: Paper
DOI: 10.1039/C6NR09454F
Citation: Nanoscale, 2017, Advance Article
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    A CO monolayer: first-principles design of a new direct band-gap semiconductor with excellent mechanical properties

    Z. Teng, C. Liu and X. Yan, Nanoscale, 2017, Advance Article , DOI: 10.1039/C6NR09454F

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