TY - JOUR
T1 - Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications
AU - Montes Muñoz, Enrique
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/625026
UR - http://pubs.rsc.org/en/Content/ArticleLanding/2017/TC/C6TC05094H#!divAbstract
UR - http://www.scopus.com/inward/record.url?scp=85021646567&partnerID=8YFLogxK
U2 - 10.1039/c6tc05094h
DO - 10.1039/c6tc05094h
M3 - Article
SN - 2050-7526
VL - 5
SP - 5365
EP - 5371
JO - J. Mater. Chem. C
JF - J. Mater. Chem. C
IS - 22
ER -