Working Mechanism of a BC
                    <sub>3</sub>
                    Nanotube Carbon Monoxide Gas Sensor

Peyghan, Ali Ahmadi; Yourdkhani, Sirous; Noei, Maziar

doi:10.1088/0253-6102/60/1/16

Cited by 27 publications

(7 citation statements)

References 35 publications

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“…The advantages of graphene-like semiconducting materials and their metal-decorated counterparts include nanodevice configuration that can have exceptional sensitivity and selectivity to few molecules, fast response in milliseconds to seconds, quick recovery, an ability to program the devices, and low cost using batch manufacturing. 27 Past work has shown that BC 3 nanotubes have the capability of detecting various hazardous gases such as CO. 28 C 3 N was also introduced as a platform for the sensing of NO 2 with good sensitivity and selectivity. 29 Moreover, it was reported that doping impurities such as Al and Si in BC 3 structures could improve the adsorption of molecules like formaldehyde (H 2 CO).…”

Section: ■ Introductionmentioning

confidence: 99%

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

2021

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In the present work, we report highly sensitive and selective nanosensors constructed with metal-decorated graphenelike BC 6 N employing nonequilibrium Green's function (NEGF) formalism combined by density functional theory (DFT) toward multiple inorganic and sulfur-containing gas molecules (NO, NO 2 , NH 3 , CO, CO 2 , H 2 S, and SO 2 ) as disease biomarkers from human breath. Monolayer sheets of pristine BC 6 N and Pd-decorated BC 6 N were evaluated for their gas adsorption properties, electronic property changes, sensitivity, and selectivity toward disease biomarkers. The pristine BC 6 N nanosheets exhibited sharp drops in the bandgap when interacted with gases such as NO 2 while barely affected by other gases. However, the nanosecond recovery time and low adsorption energies limit the gas sensing applications of the pristine BC 6 N sheet. On the other hand, the Pddecorated BC 6 N-based sensor underwent a semiconductor to metal transition upon the adsorption of NO x gas molecules. The conductance change of the sensor's material in terms of I−V characteristics revealed that the Pd-decorated BC 6 N sensor is highly sensitive (98.6−134%) and selective (12.3−74.4 times) toward NO x gas molecules with a recovery time of 270 s under UV radiation at 498 K while weakly interacting with interfering gases in exhaled breath such as CO 2 and H 2 O. The gas adsorption behavior suggests that metal-decorated BC 6 N sensors are excellent candidates for analyzing pulmonary disease and cardiovascular biomarkers, among other ailments of the stomach, kidney, and intestine.

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Section: ■ Introductionmentioning

confidence: 99%

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

2021

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“…The capability of BC 3 as a gas sensor has been evaluated in the literature [50][51][52][53]. Beheshtian et. al.…”

Section: Introductionmentioning

confidence: 99%

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

Aghaei

Monshi

Torres

et al. 2018

Applied Surface Science

232

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The adsorption behavior of toxic gas molecules (NO, CO, NO 2 , and NH 3 ) on graphene-like BC 3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies, binding distances, charge transfers, electronic band structures, and the conductance modulations are calculated to deeply understand the impacts of the molecules above on the electronic and transport properties of the BC 3 monolayer. The graphene-like BC 3 monolayer is a semiconductor with a band gap of 0.733 eV. The semi-metal graphene has a low sensitivity to the abovementioned molecules. However, it is discovered that all the above gas molecules are chemically adsorbed on the BC 3 sheet with the adsorption energies less than −1 eV. The NO 2 gas molecule is totally dissociated into NO and O species through the adsorption process, while the other gas molecules retain their molecular forms. The amounts of charge transfer upon adsorption of CO and NH 3 gas molecules on BC 3 are found to be small. Hence, the band gap changes in BC 3 as a result of interactions with CO and NH 3 are only 4.63% and 16.7%, indicating that the BC 3 -based sensor has a low and moderate sensitivity to CO and NH 3 , respectively. Contrariwise, upon adsorption of NO or NO 2 on BC 3 , a significant charge is transferred from the molecules to the BC 3 sheet, causing a semiconductor-metal transition. It is found that the BC 3 -based sensor has high potential for NO detection due to the significant conductance changes, moderate adsorption energy, and short recovery time. More excitingly, the BC 3 is a likely catalyst for dissociation of the NO 2 gas molecule. Our findings divulge promising potential of the graphene-like BC 3 as a highly sensitive molecular sensor for NO and NH 3 detection and a catalyst for NO 2 dissociation.

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“…[18] It has been shown that an increasei ng raphene charge-carrier concentration induced by adsorbed gas molecules can be used to make highly sensitive sensors, which even show potential to detect individual molecules. Based on earlier investigations, [13,[18][19][20] it is also interesting to exploit the possibility of h-BC 3 serving as ag as sensor. Here, we have performed first principles calculations for CO, CO 2 ,N O, NO 2 ,a nd NH 3 molecules adsorbed onto BC 3 sheets.F or ac lean and safe environment,i ti sn ecessary to understand the interaction of these gases with BC 3 surfaces.…”

Section: Introductionmentioning

confidence: 99%

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

2015

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By using first-principles calculations based on density functional theory, we study the adsorption efficiency of a BC3 sheet for various gases, such as CO, CO2, NO, NO2, and NH3. The optimal adsorption position and orientation of these gas molecules on the BC3 surface is determined and the adsorption energies are calculated. Among the gas molecules, CO2 is predicted to be weakly adsorbed on the graphene-like BC3 sheet, whereas the NH3 gas molecule shows a strong interaction with the BC3 sheet. The charge transfer between the molecules and the sheet is discussed in terms of Bader charge analysis and density of states. The calculated work function of BC3 in the presence of CO, CO2, and NO is greater than that of a bare BC3 sheet. The decrease in the work function of BC3 sheets in the presence of NO2 and NH3 further explains the affinity of the sheet towards the gas molecules. The energy gap of the BC3 sheets is sensitive to the adsorption of the gas molecules, which implies possible future applications in gas sensors.

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Working Mechanism of a BC ₃ Nanotube Carbon Monoxide Gas Sensor

Cited by 27 publications

References 35 publications

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

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

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Working Mechanism of a BC 3 Nanotube Carbon Monoxide Gas Sensor

Cited by 27 publications

References 35 publications

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC6N Nanosheets for Disease Biomarker Detection in Human Breath

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC6N Nanosheets for Disease Biomarker Detection in Human Breath

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

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

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Working Mechanism of a BC ₃ Nanotube Carbon Monoxide Gas Sensor

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC₆N Nanosheets for Disease Biomarker Detection in Human Breath