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Issue 21, 2018
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Evolutionary structure prediction of two-dimensional IrB14: a promising gas sensor material

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Abstract

Two-dimensional (2D) boron structures, in which boron atoms arrange in a 2D manner, have attracted great attention for their potential applications in nanoelectronic devices. To improve the stability of 2D boron and find new functionalities, we predict a series of sandwich-shaped 2D structures of IrBx (8 ≤ x ≤ 16) through employing an ab initio evolutionary structure search. It is demonstrated that the stability of 2D boron sheets is greatly improved with the introduction of Ir atoms. Among various compositions, it turns out that 2D IrB14 is thermodynamically more stable than a mixture of the known IrB9 compound and α-boron. Moreover, we have studied the gas sensitivity of 2D-IrB14 to the adsorption of CO and CO2 molecules. It has been found that CO gas molecules bind chemically to boron atoms, whereas CO2 molecules do not. Upon CO adsorption, there is a charge transfer from surface atoms to CO molecules. Hence, acceptor states are formed above the Fermi energy, indicating that IrB14 is a promising novel 2D gas sensor material.

Graphical abstract: Evolutionary structure prediction of two-dimensional IrB14: a promising gas sensor material

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Publication details

The article was received on 21 Mar 2018, accepted on 04 May 2018 and first published on 05 May 2018


Article type: Paper
DOI: 10.1039/C8TC01354C
Citation: J. Mater. Chem. C, 2018,6, 5803-5811
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    Evolutionary structure prediction of two-dimensional IrB14: a promising gas sensor material

    J. Yu, M. Khazaei, N. Umezawa and J. Wang, J. Mater. Chem. C, 2018, 6, 5803
    DOI: 10.1039/C8TC01354C

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