H2S and NH3 adsorption characteristics on CoO nanowire molecular device – A first-principles study

Sriram, S.; Nagarajan, V.; Chandiramouli, R.

doi:10.1016/j.cplett.2015.07.018

Cited by 29 publications

(4 citation statements)

References 30 publications

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“…In the case of N 2 O, NH 3 , and NO molecules adsorbed on the BP-ML surface, nonlinear variations in current are observed for both armchair and zigzag orientations up to 0.4 V, as shown in Figure S6. These types of nonlinear I – V response are reported for SiC, CoO, and WO 3 based nanowire molecular devices.…”

Section: Resultsmentioning

confidence: 58%

Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO₂ Gas Sensing

Thomas

Kumar

Roy

et al. 2020

ACS Appl. Nano Mater.

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We proposed a boron–phosphorus monolayer (BP-ML) and investigated its gas sensing properties by density functional theory including the van der Waals dispersion correction term. Electronic property analysis reveals that BP-ML is a semiconductor with an indirect bandgap of 0.54 eV. The adsorption energy calculations of nitrogen-containing gases (NCGs) such as N2O, NO2, NH3, and NO show that these gases are physisorbed on the BP-ML surface. Among the studied NCGs, the NO2 molecule exhibits a relatively higher charge (0.43 e), which further confirms a robust charge transfer and more reactivity with the BP-ML surface. The work function of BP-ML increases by NO2 adsorption from 4.75 to 5.13 eV, while it decreases with adsorption of other NCG molecules. We have noticed that NO2 shows a considerably short recovery time of 2.21 s at T = 300 K, strongly referring to the multitime reusable nanosensor characteristic of the BP-ML surface. Additionally, the transport properties of the BP surface for the real-time sensing application are investigated by using the nonequilibrium Green’s function (NEGF) approach. The current–voltage (I–V) characteristics indicate a significant (moderate) change along the armchair (zigzag) direction when the NO2 molecule is adsorbed on the BP-ML surface. These findings suggest that BP-ML surface-based sensors are highly sensitive for the detection of NO2 molecules with short recovery time.

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Section: Resultsmentioning

confidence: 58%

Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO₂ Gas Sensing

Thomas

Kumar

Roy

et al. 2020

ACS Appl. Nano Mater.

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“…Furthermore, the electronic wave function of Ti and O atoms is expressed by basis set, which is directly related with the numerical orbitals. The double zeta polarization (DZP) basis set is utilized for relaxation of rutile TiO 2 nanostructure in the present work [26].…”

Section: Methodsmentioning

confidence: 99%

Sensing behavior of acetone vapors on TiO2 nanostructures — application of density functional theory

Nagarajan¹,

Sriram²,

Chandiramouli³

2017

Condens. Matter Phys.

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The electronic properties of TiO 2 nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO 2 nanostructure are studied in terms of adsorption energy, average energy gap variation and Mulliken charge transfer. The density of states spectrum and the band structure clearly reveals the adsorption of acetone on TiO 2 nanostructures. The variation in the energy gap and changes in the density of charge are observed upon adsorption of acetone on n-type TiO 2 base material. The results of DOS spectrum reveal that the transfer of electrons takes place between acetone vapor and TiO 2 base material. The findings show that the adsorption property of acetone is more favorable on TiO 2 nanostructure. Suitable adsorption sites of acetone on TiO 2 nanostructure are identified at atomistic level. From the results, it is confirmed that TiO 2 nanostructure can be efficiently utilized as a sensing element for the detection of acetone vapor in a mixed environment.

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“…It can be ascribed to the shift of quasibound states near the Fermi level due to the applied bias voltage. 97,98 This behavior is useful for the fabrication of nanoelectronic devices.…”

Section: Electron Transport Propertymentioning

confidence: 99%

Research progress and prospects on gas-sensitive mechanisms of semiconductor sensors

Chu

Pan

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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H2S and NH3 adsorption characteristics on CoO nanowire molecular device – A first-principles study

Cited by 29 publications

References 30 publications

Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO₂ Gas Sensing

Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO₂ Gas Sensing

Sensing behavior of acetone vapors on TiO2 nanostructures — application of density functional theory

Research progress and prospects on gas-sensitive mechanisms of semiconductor sensors

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H2S and NH3 adsorption characteristics on CoO nanowire molecular device – A first-principles study

Cited by 29 publications

References 30 publications

Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO2 Gas Sensing

Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO2 Gas Sensing

Sensing behavior of acetone vapors on TiO2 nanostructures — application of density functional theory

Research progress and prospects on gas-sensitive mechanisms of semiconductor sensors

Contact Info

Product

Resources

About

Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO₂ Gas Sensing

Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO₂ Gas Sensing