Sensing Characteristics of a Graphene‐like Boron Carbide Monolayer towards Selected Toxic Gases

Mahabal, Manasi S.; Deshpande, Mukund; Hussain, Tanveer

doi:10.1002/cphc.201500557

Cited by 28 publications

(10 citation statements)

References 34 publications

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“…Since the successful exfoliation of graphene in 2004, 2D nanostructures have been extensively investigated, and several ultrathin novel materials are discovered. , In recent years, these materials have become promising candidates for a wide range of applications due to their unique electronic properties. − Gas sensing is one such paramount application because the constant development of gas sensors with more efficiency is going on for the last few decades in the scientific community. Because of the large surface to volume ratio, different gas molecules can be exposed to a greater sensing area of such 2D nanostructures. − …”

Section: Introductionmentioning

confidence: 99%

Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases

et al. 2016

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Structural, electronic, and gas-sensing properties of pure, defected, and substituted silicene monolayer have been studied using first-principles calculations based on density functional theory. The spin-polarized calculations with van der Waals effect taken into consideration have revealed that the pristine silicene sheet rarely adsorbs the CO 2 , H 2 S, and SO 2 gas molecules, which restricts the gas-sensing application of this 2D material. However, inducing vacancy defect in silicene drastically changes the electronic properties, and as a consequence it also improves the binding of exposed gas molecules significantly. Our Bader charge analysis reveals that a considerable amount of charge is being transferred from the defected silicene to the gases, resulting in binding energy improvement between silicene and the gas molecules. The change in binding energies has further been explained by plotting density of states. In addition to the vacancy defects, we have also considered the substitution of Al, B, N, and S in silicene. We found that the sensing propensity of silicene is more sensitive to the vacancy defect, as compared with the impurities.

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Section: Introductionmentioning

confidence: 99%

Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases

et al. 2016

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“… 62 Experimentally synthesized a chemically inert material, boron carbide sheets with boron as a dopant possess the same structure as graphene but exorbitantly changed characteristics to utilize in electronic devices. 63 – 65 Boron carbide (BC 3 ) monolayer serves as a gas sensor for harmful carbonaceous pollutants 66 – 69 and is highly selective and sensitive to acetone. 70 Another 2D monolayer, BC 6 N, has been recently examined for human breath analysis 71 and proved to be a potential candidate for ethanol.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Insight into a B4C3 Monolayer as a Promising Biosensor for Exhaled Breath Analysis

Nosheen

Jalil

Ilyas

et al. 2022

J. Electron. Mater.

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Nanomaterial-based room temperature gas sensors are used as a screening tool for diagnosing various diseases through breath analysis. The stable planar structure of boron carbide (B 4 C 3 ) is utilized as a base material for adsorption of human breath exhaled VOCs, namely formaldehyde, methanol, acetone, toluene along, with interfering gases of carbon dioxide and water. The adsorption energy, charge density, density of states, energy band gap variation, recovery time, sensitivity, and work function of adsorbed molecules on pristine B 4 C 3 are analyzed by density functional theory. The computed adsorption energies of VOC are in the range of − 0.176 to − 0.238 eV, and a larger interaction distance validate the physisorption behavior of these VOCs biomarkers on pristine boron carbide monolayer. Minute changes are determined from the electronic band structure of all adsorbed systems conserving the semiconducting nature of the B 4 C 3 monolayer. The band gap variation upon adsorption of VOCs and interfering gases is examined between 0.05 and 0.52%. The 13.63 × 10 –9 s recovery time of methanol is slower among VOCs, and 0.556 × 10 –9 s of carbon dioxide (CO 2 ) is faster for desorption. The results reveal that boron carbide can be utilized as a biosensor at room temperature for the analysis of exhaled VOCs from human breath. Graphical abstract

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“…C 3 N and BC 3 are two graphene derivatives with similar honeycomb structures. They have good application prospects in batteries, − gas separation, − drug transport agents, − biosensors, and so on. Because C 3 N and BC 3 are analogous in the structures, they are very easy to be integrated to construct heterostructures for novel nanodevices. − In our previous work, we found that C 3 N is more capable of attracting biomolecules (DNA and protein) to form stable binding , than BC 3 .…”

Section: Introductionmentioning

confidence: 99%

Electric Field-Controlled Peptide Self-Assembly through Funnel-Shaped Two-Dimensional Nanopores

Jia

Liu

et al. 2022

ACS Appl. Mater. Interfaces

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Self-assembly of biomolecules is critical for the realization of biological functions. Thus, the precise control of selfassembly has great significance in the design of biochips and biomedical agents. In this report, we design a Y-shaped funnel on a two-dimensional (2D) heterostructure, called 2D funnel, based on monolayered polyaniline carbon nitride (C 3 N) and boron carbide (BC 3 ), and study its application in the self-assembly state regulation of the peptide oligomer, using Aβ 16−21 as the representative model. Structurally, the 2D funnel is composed of three regions: channel area, triangle area, and barrier area. The channel and triangle areas show higher binding affinity to the peptide than that of the barrier area, which leads to the confinement of the peptide in the 2D funnel. Our results show that when an external electric field is applied along the 2D funnel, the oligomer is driven to migrate across the funnel. Its trajectory is confined inside the narrow channel area, which effectively causes peptide dissociation into the individual peptide chains. Then, when the external electric field is turned off, the separated peptide chains spontaneously assemble in the triangle area and tend to reunite. Our present findings propose a novel heterostructure platform, which enables the manipulation of the self-assembly state of peptides by switching the electric field, which could guide the design and fabrication of nanodevices for sensing and sequencing applications.

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Sensing Characteristics of a Graphene‐like Boron Carbide Monolayer towards Selected Toxic Gases

Cited by 28 publications

References 34 publications

Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases

Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases

First-Principles Insight into a B4C3 Monolayer as a Promising Biosensor for Exhaled Breath Analysis

Electric Field-Controlled Peptide Self-Assembly through Funnel-Shaped Two-Dimensional Nanopores

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