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

On the basis of first principles calculations, we study the adsorption of CO, CO 2 , NH 3 , NO, and NO 2 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 carbo...

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Published inJournal of materials chemistry. C, Materials for optical and electronic devices Vol. 5; no. 22; pp. 5365 - 5371
Main Authors Montes, E., Schwingenschlögl, U.
Format Journal Article
LanguageEnglish
Published 2017
Subjects
Adsorption
Gas sensors
Materials selection
Nanotubes
Nitrogen dioxide
Phosphorus
Selectivity
Sensitivity
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Summary:On the basis of first principles calculations, we study the adsorption of CO, CO 2 , NH 3 , NO, and NO 2 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 MoS 2 . 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 NO 2 , 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.
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ISSN:2050-7526
2050-7534
DOI:10.1039/C6TC05094H