Monolayer Bi2C3: A promising sensor for environmentally toxic NCGs with high sensitivity and selectivity

Kumar, Vipin; Rajput, Kaptan; Roy, Debesh R.

doi:10.1016/j.apsusc.2020.147609

Cited by 28 publications

(15 citation statements)

References 65 publications

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“…The maximum sensitivity is found to be 0.98 and 0.97 at 0.3 V and 0.1 V for NO and H

S gas molecules on the Te-side, respectively. Figure 8 shows the sensitivity for gas sensing devices of CO, CO

, NO, NO

, H

S, and SO

gas molecules on both sides of the Janus NbSeTe monolayer at the voltage of 0.3 V. Our finding values of sensitivity of these gases are relatively good as compared to the previously reported work on 2D layered materials for different gas molecules [ 75 , 76 , 77 ]. These characteristics of the Janus monolayer provide great potential applications for sensing toxic gas in the environment.…”

Section: Resultssupporting

confidence: 61%

“…When the values of

in Equation ( 5 ) are used for CO, CO

, NO, NO

, H

S, and SO

gas molecules on the Janus monolayer, the corresponding values of

are presented in Table 2 . The calculated recovery time for the considered gases are very short as compared to previously reported literature [ 64 , 74 , 75 ]. The relatively low value of the recovery time

strongly suggests that the Janus NbSeTe monolayer may be a good candidate for reusable sensors.…”

Section: Resultsmentioning

confidence: 63%

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Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Singh

Ahuja

2020

Nanomaterials

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Recently, a new family of the Janus NbSeTe monolayer has exciting development prospects for two-dimensional (2D) asymmetric layered materials that demonstrate outstanding properties for high-performance nanoelectronics and optoelectronics applications. Motivated by the fascinating properties of the Janus monolayer, we have studied the gas sensing properties of the Janus NbSeTe monolayer for CO, CO2, NO, NO2, H2S, and SO2 gas molecules using first-principles calculations that will have eminent application in the field of personal security, protection of the environment, and various other industries. We have calculated the adsorption energies and sensing height from the Janus NbSeTe monolayer surface to the gas molecules to detect the binding strength for these considered toxic gases. In addition, considerable charge transfer between Janus monolayer and gas molecules were calculated to confirm the detection of toxic gases. Due to the presence of asymmetric structures of the Janus NbSeTe monolayer, the projected density of states, charge transfer, binding strength, and transport properties displayed distinct behavior when these toxic gases absorbed at Se- and Te-sites of the Janus monolayer. Based on the ultra-low recovery time in the order of μs for NO and NO2 and ps for CO, CO2, H2S, and SO2 gas molecules in the visible region at room temperature suggest that the Janus monolayer as a better candidate for reusable sensors for gas sensing materials. From the transport properties, it can be observed that there is a significant variation of I−V characteristics and sensitivity of the Janus NbSeTe monolayer before and after adsorbing gas molecules demonstrates the feasibility of NbSeTe material that makes it an ideal material for a high-sensitivity gas sensor.

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“…The maximum sensitivity is found to be 0.98 and 0.97 at 0.3 V and 0.1 V for NO and H

S gas molecules on the Te-side, respectively. Figure 8 shows the sensitivity for gas sensing devices of CO, CO

, NO, NO

, H

S, and SO

Section: Resultssupporting

confidence: 61%

“…When the values of

in Equation ( 5 ) are used for CO, CO

, NO, NO

, H

S, and SO

gas molecules on the Janus monolayer, the corresponding values of

strongly suggests that the Janus NbSeTe monolayer may be a good candidate for reusable sensors.…”

Section: Resultsmentioning

confidence: 63%

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Singh

Ahuja

2020

Nanomaterials

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“…Besides, the fabrication of Janus-type monolayer MoSSe is proved their potential for the sensing of NO 2 gas upon controlled strain . Most recently, we also reported the Bi 2 C 3 monolayer is a potential of candidate for the sensing of NCGs . In 2017, Yang et al reported a detailed analysis of gas sensing in a different class of 2D materials such as transition metal dichalcogenides, group III–VI semiconductors, phosphorene, and layered semiconducting metal oxides .…”

Section: Resultsmentioning

confidence: 73%

“…67 Most recently, we also reported the Bi 2 C 3 monolayer is a potential of candidate for the sensing of NCGs. 68 In 2017, Yang et al reported a detailed analysis of gas sensing in a different class of 2D materials such as transition metal dichalcogenides, group III− VI semiconductors, phosphorene, and layered semiconducting metal oxides. 69 The strong binding energy between the BP-ML and NCG molecules and a distinct charge transfer make it a potential candidate for NCG sensing applications.…”

Section: Computational Detailsmentioning

confidence: 99%

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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“…Spin-polarized calculations were carried out in all the cases. The adsorption energy (E ads ) of the OCG molecules was calculated using ground state energy for the different orientation of the gas molecules including CO 2 , O 2 , SO 2 , and NO 2 at various locations on the monolayer surface and is defined as: − where, E (SiBi + OCGs) is the total relaxed energy of the gas adsorbed SiBi ML and E SiBi and E (OCGs) are the total energies of pristine SiBi ML and isolated gas molecules, respectively. Moreover, frequency calculation has been carried out to make sure that the obtained optimized lowest-energy structures are real local minima.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Calculations of SiBi Nanosheets as Sensors for Oxygen-Containing Gases

Kumar

Bano

Roy

2021

ACS Appl. Nano Mater.

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First-principles calculations are performed to investigate the approachable application of a two-dimensional SiBi nanosheet as an oxygen-containing gas (OCG) sensor material. Through detailed analysis of modifications in the electronic parameters, adsorption energies, work function, and charge transfer between the surface and gas molecules, the physisorption nature of CO2, SO2, and NO2 on the surface of SiBi nanosheets is observed via van der Waals force, while the chemisorption nature is noticed for O2. The maximum charge transfer (0.59 e) is found for NO2 gas, which strongly suggests a more sensible interaction of the NO2 molecule with the SiBi nanosheet, while quite a low charge transfer (−0.06 e) for the CO2 molecule is observed. Due to the charge transfer from the molecules to the surface, all the molecules except for CO2 preserve the electron donor nature. The charge transfers of these gas molecules adsorbed on the SiBi nanosheet are observed to be much larger compared to the same for other reported 2D materials, such as graphene, germanene, blue phosphorene, etc. The recovery time (τ) at room temperature (300 K) is observed to be very short for SO2 (1.67 ns) and CO2 (0.73 ps), which strongly suggests that the SiBi monolayer is a better ultra-fast reversible and multi-time reusable/recyclable molecular sensor for OCGs. The efficiency of the SiBi nanosheet in terms of significant current–voltage (I–V) response for superior OCG sensing is confirmed by the anisotropic transport characteristics using the nonequilibrium Green’s function (NEGF) approach. Therefore, the present investigation certainly provides insights into possible ways of further fundamental exploration of OCG molecule sensors based on 2D materials and its real-world applications.

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Monolayer Bi2C3: A promising sensor for environmentally toxic NCGs with high sensitivity and selectivity

Cited by 28 publications

References 65 publications

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

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

First-Principles Calculations of SiBi Nanosheets as Sensors for Oxygen-Containing Gases

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Monolayer Bi2C3: A promising sensor for environmentally toxic NCGs with high sensitivity and selectivity

Cited by 28 publications

References 65 publications

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

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

First-Principles Calculations of SiBi Nanosheets as Sensors for Oxygen-Containing Gases

Contact Info

Product

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