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Issue 22, 2017
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Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications

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Abstract

On the basis of first principles calculations, we study the adsorption of CO, CO2, NH3, NO, and NO2 molecules on armchair and zigzag blue phosphorus nanotubes. The nanotubes are found to surpass the gas sensing performance of other one-dimensional materials, in particular Si nanowires and carbon nanotubes, and two-dimensional materials, in particular graphene, phosphorene, and MoS2. Investigation of the energetics of the gas adsorption and induced charge transfers indicates that blue phosphorus nanotubes are highly sensitive to N-based molecules, in particular NO2, due to covalent bonding. The current–voltage characteristics of nanotubes connected to Au electrodes are derived by the non-equilibrium Green's function formalism and used to quantitatively evaluate the change in resistivity upon gas adsorption. The observed selectivity and sensitivity properties make blue phosphorus nanotubes superior gas sensors for a wide range of applications.

Graphical abstract: Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications

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Supplementary files

Article information


Submitted
23 Nov 2016
Accepted
02 May 2017
First published
23 May 2017

J. Mater. Chem. C, 2017,5, 5365-5371
Article type
Paper

Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications

E. Montes and U. Schwingenschlögl, J. Mater. Chem. C, 2017, 5, 5365
DOI: 10.1039/C6TC05094H

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