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Novel green phosphorene as a superior chemical gas sensing material
Integrated Nanotechnology Research Center, Department of Physics, Khon Kaen University, Khon Kaen, Thailand;Institute of Nanomaterials Research and Innovation for Energy (IN-RIE), Research Network of NANOTEC- KKU (RNN), Khon Kaen University, Khon Kaen, 40002, Thailand.
School of Physics, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima, 30000, Thailand.
Integrated Nanotechnology Research Center, Department of Physics, Khon Kaen University, Khon Kaen, Thailand;Institute of Nanomaterials Research and Innovation for Energy (IN-RIE), Research Network of NANOTEC- KKU (RNN), Khon Kaen University, Khon Kaen, 40002, Thailand.
Integrated Nanotechnology Research Center, Department of Physics, Khon Kaen University, Khon Kaen, Thailand;Institute of Nanomaterials Research and Innovation for Energy (IN-RIE), Research Network of NANOTEC- KKU (RNN), Khon Kaen University, Khon Kaen, 40002, Thailand.
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2021 (English)In: Journal of Hazardous Materials, ISSN 0304-3894, E-ISSN 1873-3336, Vol. 401, article id 123340Article in journal (Refereed) Published
Abstract [en]

Green phosphorus and its monolayer variant, green phosphorene (GreenP), are the recent members of two-dimensional (2D) phosphorus polymorphs. The new polymorph possesses the high stability, tunable direct bandgap, exceptional electronic transport, and directionally anisotropic properties. All these unique features could reinforce it the new contender in a variety of electronic, optical, and sensing devices. Herein, we present gas-sensing characteristics of pristine and defected GreenP towards major environmental gases (i. e., NH3, NO, NO2, CO, CO2, and H2O) using combination of the density functional theory, statistical thermodynamic modeling, and the non-equilibrium Green's function approach (NEGF). The calculated adsorption energies, density of states (DOS), charge transfer, and Crystal Orbital Hamiltonian Population (COHP) reveal that NO, NO2, CO, CO2 are adsorbed on GreenP, stronger than both NH3 and H2O, which are weakly physisorbed via van der Waals interactions. Furthermore, substitutional doping by sulfur can selectively intensify the adsorption towards crucial NO2 gas because of the enhanced charge transfer between p orbitals of the dopant and the analyte. The statistical estimation of macroscopic measurable adsorption densities manifests that the significant amount of NO2 molecules can be practically adsorbed at ambient temperature even at the ultra-low concentration of part per billion (ppb). In addition, the current-voltage (I–V) characteristics of S-doped GreenP exhibit a variation upon NO2 exposure, indicating the superior sensitivity in sensing devices. Our work sheds light on the promising application of the novel GreenP as promising chemical gas sensors. 

Place, publisher, year, edition, pages
Elsevier BV , 2021. Vol. 401, article id 123340
Keywords [en]
Adsorption, Doping, Monolayer, Polymorphs, Selectivity, Ammonia, Carbon dioxide, Charge transfer, Chemical detection, Chemical sensors, Chromium compounds, Gas detectors, Gases, Nitrogen oxides, Orbital transfer, Phosphorus, Sensitivity analysis, Van der Waals forces, Gas sensing characteristics, Non-equilibrium Green's function, Part per billion (ppb), Statistical estimation, Statistical thermodynamic modeling, Two Dimensional (2 D), Ultra low concentration, Van Der Waals interactions, Density functional theory, carbon monoxide, green phosphorene, nitrogen dioxide, nitrous oxide, sulfur, unclassified drug, anisotropy, concentration (composition), thermodynamics, Article, devices, environmental temperature, gas, light, molecule, surface property
National Category
Condensed Matter Physics Materials Chemistry Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-285278DOI: 10.1016/j.jhazmat.2020.123340ISI: 000581684900056PubMedID: 32652419Scopus ID: 2-s2.0-85087483119OAI: oai:DiVA.org:kth-285278DiVA, id: diva2:1506328
Note

QC 20240109

Available from: 2020-12-03 Created: 2020-12-03 Last updated: 2024-01-09Bibliographically approved

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Ahuja, Rajeev

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