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Issue 21, 2016
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Two-dimensional cyanates: stabilization through hydrogenation

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According to first-principles calculations, it should be possible to grow two-dimensional (2D) forms of copper thio-cyanate (CuSCN) and copper seleno-cyanate (CuSeCN) since their energies are only marginally higher than those of their most stable three-dimensional (3D) wurtzite structures. Here we show using the same theoretical approach that chemisorption reactions of hydrogen molecules with the above-mentioned 2D CuSCN and CuSeCN systems enhance their stability as they decrease the energy difference with respect to the corresponding hydrogenated forms of the wurtzite crystals. Hydrogenation causes a sizeable decrease in the energy band gap by 0.56 eV and 0.65 eV for hydrogenated 2D-CuSCN (CuSCNH2) and 2D-CuSeCN (CuSeCNH2), respectively. Finally, we describe the stability of hydrogen vacancies in CuSCNH2 and CuSeCNH2 and show that the presence of isolated single H vacancies or di-vacancies does not affect significantly the electronic properties of the host systems close to the valence and conduction band edges.

Graphical abstract: Two-dimensional cyanates: stabilization through hydrogenation

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The article was received on 19 Apr 2016, accepted on 04 May 2016 and first published on 04 May 2016

Article type: Paper
DOI: 10.1039/C6CP02613C
Citation: Phys. Chem. Chem. Phys., 2016,18, 14662-14666

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    Two-dimensional cyanates: stabilization through hydrogenation

    L. Tsetseris, Phys. Chem. Chem. Phys., 2016, 18, 14662
    DOI: 10.1039/C6CP02613C

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