Effect of surface oxidation on the electronic transport properties of phosphorene gas sensors: a computational study

Marmolejo‐Tejada, Juan M.; Jaramillo-Botero, Andrés

doi:10.1039/d0ra00416b

Cited by 8 publications

(7 citation statements)

References 58 publications

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“…Note that the adsorption energy of NO 2 on BP reported here is higher than that observed in some previous literature. , This is probably because oxygen-containing end groups were taken into consideration when building the BP model in this report. For one study in which the surface adsorption behavior of partially oxidized BP was investigated, the NO 2 adsorption energy (−0.81 eV) is close to the value obtained here . The adsorption behavior induced a local structural deformation in the NO 2 molecule, showing an increase in the N–O bond (away from F-BP basal plane) length from 1.21 to 1.26 Å and a decrease in the O–N–O band angle from 133.49° to 121.77°.…”

Section: Results and Discussionsupporting

confidence: 76%

“…For one study in which the surface adsorption behavior of partially oxidized BP was investigated, the NO 2 adsorption energy (−0.81 eV) is close to the value obtained here. 39 The On the other hand, this adsorption process also caused significant charge transfer between NO 2 and the host materials.…”

Section: T H Imentioning

confidence: 99%

“…This phenomenon has been observed in previous sensing studies regarding BP and its derivatives. 11,39 Typically, partial oxidation of BP leads to preserved semiconducting properties and more active binding sites for gas molecules. Particularly, nitrogen oxides bind to a partially oxidized BP surface with favorable energy.…”

Section: T H Imentioning

confidence: 99%

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End Group Modification for Black Phosphorus: Simultaneous Improvement of Chemical Stability and Gas Sensing Performance

Song

et al. 2021

ACS Appl. Mater. Interfaces

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Black phosphorus (BP) nanosheets have been receiving attention for gas sensing showing superior sensitivity and selectivity among various two-dimensional materials. However, the instability of BP nanosheets due to chemical degradation, especially in humid environments, has severely limited their potential applications. Here, we propose to control the chemical stability of BP nanosheets through modifying their end groups via silanization treatment. Compared with other chemical passivation methods, the end group modification strategy proposed here can be well-controlled and results in little variation in the electronic structure of the puckered phosphorus plane. The results show that modification with fluoroalkylsilane leads the hydrophilic BP to become hydrophobic and exhibits extended chemical stability in oxidizing, humid environments. The sensitivity of fluoroalkylsilane-modified BP (F-BP) to NO2 improved by 3.9-fold in comparison with that of pristine BP nanosheets. More importantly, the NO2 sensing response could remain stable under changing relative humidity ranging from 5% to 95%. Such excellent sensing performance is ascribed to the strong interaction between NO2 and BP decorated with fluoroalkylsilane, as confirmed by density functional theory calculations. This work offers an effective means for preventing degradation of BP in ambient environments and provides a promising solution to solve the issue regarding humidity dependence in gas sensors.

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Section: Results and Discussionsupporting

confidence: 76%

Section: T H Imentioning

confidence: 99%

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End Group Modification for Black Phosphorus: Simultaneous Improvement of Chemical Stability and Gas Sensing Performance

Song

et al. 2021

ACS Appl. Mater. Interfaces

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“…The hydrophobic surface becomes hydrophilic due to the chemisorption of oxygen, which then promotes the production of phosphoric acids. , This degradation occurs on a pristine lattice only when the energy from the light is in the ultraviolet range but is reduced to the visible range on defect sites, including native single phosphorus vacancies. , Now, more surface-sensitive techniques have shown that phosphorus oxides can form on the pristine lattice from either oxygen or water alone . This degradation mechanism has been discussed in the theoretical literature, − but there is not a consensus on how BP oxidation occurs and experimental studies so far have been limited to averaged effects of degradation over a micron- to millimeter-sized region rather than individual reaction sites. − …”

Section: Introductionsupporting

confidence: 65%

Atomic-Scale Investigation of Oxidation at the Black Phosphorus Surface

Laurent

Dey

et al. 2021

ACS Appl. Electron. Mater.

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Black phosphorus (BP) exhibits extraordinary electronic properties that are desirable for a wide variety of electronic and optoelectronic applications. However, applications of BP are hindered by its rapid degradation in ambient conditions. Despite significant advances that have been made in understanding the degradation mechanism, no consensus has yet been reached on how BP oxidation occurs at the atomic scale as experimental studies have been mostly restricted to averaged effects of degradation over a micron- to millimeter-sized region. Here, BP oxidation is investigated using scanning tunneling microscopy/spectroscopy (STM/S). Introducing O2 gas to the BP surface in ultrahigh vacuum at a pressure of 10–5 mbar for 1 min creates two new types of defects on the surface. We identify these defects as dangling atomic oxygen and phosphorus multivacancies using density functional theory simulations. In addition to the structural changes to the surface, the electronic structure is also drastically altered by the introduction of oxygen. The 300 meV band gap of BP is lifted due to dosing. This change in the electronic structure is reversible through STM tip manipulation. These are the first experimental results showing the atomic-scale oxidation of BP, an important step toward understanding the degradation process.

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“…However, all allotropic forms of phosphorus often present the significant drawback of air-instability. Such instability, particularly in the case of black phosphorus, is believed to be the result of slow oxidation in O 2 -rich and humid atmospheric conditions [8]. To construct any useful electronic device suited for molecular sensing, efforts must be made to stabilize the material without compromising its electronic properties.…”

Section: Introductionmentioning

confidence: 99%

Stable Cu2P3I2 and Ag2P3I2 Single-Wire and Thin Film Devices for Humidity Sensing

Schwenk

Walters

2022

Micro

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Cu2P3I2 wires were synthesized and converted to Ag2P3I2 via post-synthetic modification. Single-wire and thin film devices were constructed from each material and evaluated as rapidly reversible humidity sensing semiconductors. All devices exhibited a dramatic increase in current when exposed to a ~30.85% RH (~9745.3 ppm by moisture volume) atmosphere compared to that of dry N2. Cu2P3I2 devices exhibited greater sensitivity compared to their respective Ag2P3I2 analogs with the highest being the thin film at 2.43 × 10−8 A% RH. While all devices exhibited rapid (<5 s) reversibility, the thin film devices exhibited greater sensitivity compared to their single-wire forms.

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Effect of surface oxidation on the electronic transport properties of phosphorene gas sensors: a computational study

Abstract: Computational study of surface oxidation effects on phosphorene-based gas sensors, and potential for nM L−1 detection and measurement of nitrogen–oxygen moieties.

Cited by 8 publications

References 58 publications

End Group Modification for Black Phosphorus: Simultaneous Improvement of Chemical Stability and Gas Sensing Performance

End Group Modification for Black Phosphorus: Simultaneous Improvement of Chemical Stability and Gas Sensing Performance

Atomic-Scale Investigation of Oxidation at the Black Phosphorus Surface

Stable Cu2P3I2 and Ag2P3I2 Single-Wire and Thin Film Devices for Humidity Sensing

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