The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

Ren, Jian; Kong, Weijia; Ni, Jiaming

doi:10.1186/s11671-019-2972-4

Cited by 34 publications

(17 citation statements)

References 35 publications

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“…Therefore, the electrons of ZnOHF will be hard to get away and ZnOHF will show less surface adsorption oxygen than ZnO. 52,53 However, NO 2 has a higher electronic affinity; it could still grab conduction band electrons of ZnOHF, leading to the change of material resistance. 54 This characteristic of ZnOHF may be beneficial to its NO 2 -sensing properties.…”

Section: Introductionmentioning

confidence: 99%

“…However, because of the presence of F and H, the positions of both valence band and conduction band of ZnOHF are lower than ZnO, leading to its higher work function than ZnO. Therefore, the electrons of ZnOHF will be hard to get away and ZnOHF will show less surface adsorption oxygen than ZnO. , However, NO 2 has a higher electronic affinity; it could still grab conduction band electrons of ZnOHF, leading to the change of material resistance . This characteristic of ZnOHF may be beneficial to its NO 2 -sensing properties.…”

Section: Introductionmentioning

confidence: 99%

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Flower-like Hydroxyfluoride-Sensing Platform toward NO₂ Detection

Yao

Zhao

Jin

et al. 2021

ACS Appl. Mater. Interfaces

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We report for the first time using zinc hydroxyfluoride (ZnOHF) for efficient NO2 gas detection. The prepared ZnOHF had a unique flower-like architecture self-assembled by nanorods with a diameter of 150 nm and length of 2–3 μm. The sensing performance toward NO2 detection indicated that the prepared ZnOHF exhibited high response (82.71), short response/recovery time (13 s/35 s) to 10 ppm of NO2, and excellent selectivity at 200 °C, greatly outperforming the ZnO raw material. ZnOHF could work in a wide detection window ranging from 100 ppb to 50 ppm, implying its practical application prospects in both industry and daily life. The excellent sensing behavior of ZnOHF originated mainly from the negligible oxygen ions adsorbed on the material surface, which was caused by the higher work function of ZnOHF. Therefore, almost all conduction band electrons can be used in the NO2 gas sensing.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Flower-like Hydroxyfluoride-Sensing Platform toward NO₂ Detection

Yao

Zhao

Jin

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…As people care more about physical health and living environment, gas dectection [1,2], especially for the harmful gases has attracted much attention [3][4][5][6][7], such as the monitoring of indoor formaldehyde [8,9] gas content or the leakage of ammonia [10] in chemical plants. The detector can warn in advance when the gas leaks or is excessive.…”

Section: Introductionmentioning

confidence: 99%

Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study

Zhou

Liu

et al. 2020

Sensors

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The adsorption types of ten kinds of gas molecules (O2, NH3, SO2, CH4, NO, H2S, H2, CO, CO2, and NO2) on the surface of SiSe monolayer are analyzed by the density-functional theory (DFT) calculation based on adsorption energy, charge density difference (CDD), electron localization function (ELF), and band structure. It shows high selective adsorption on SiSe monolayer that some gas molecules like SO2, NO, and NO2 are chemically adsorbed, while the NH3 molecule is physically adsorbed, the rest of the molecules are weakly adsorbed. Moreover, stress is applied to the SiSe monolayer to improve the adsorption strength of NH3. It has a tendency of increment with the increase of compressive stress. The strongest physical adsorption energy (−0.426 eV) is obtained when 2% compressive stress is added to the substrate in zigzag direction. The simple desorption is realized by decreasing the stress. Furthermore, based on the similar adsorption energy between SO2 and NH3 molecules, the co-adsorption of these two gases are studied. The results show that SO2 will promote the detection of NH3 in the case of SO2-NH3/SiSe configuration. Therefore, SiSe monolayer is a good candidate for NH3 sensing with strain engineering.

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“…In [30] they explore the effect of biaxial strain on the electronic structure and find a transition to a metallic state at a biaxial strain of 14%. The application of 2D h-BAs for gas sensing has also been examined [36]. Functionalization of h-BAs has been studied theoretically [37,38] and is found promising for applications in e.g.…”

Section: Introductionmentioning

confidence: 99%

Strain and electric field tuning of 2D hexagonal boron arsenide

Brems

Willatzen

2019

New J. Phys.

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Group theory and density functional theory (DFT) methods are combined to obtain compact and accurate k·p Hamiltonians that describe the bandstructures around the K and G points for the 2D material hexagonal boron arsenide predicted to be an important low-bandgap material for electric, thermoelectric, and piezoelectric properties that supplements the well-studied 2D material hexagonal boron nitride. Hexagonal boron arsenide is a direct bandgap material with band extrema at the K point. The bandgap becomes indirect with a conduction band minimum at the G point subject to a strong electric field or biaxial strain. At even higher electric field strengths (approximately 0.75 V Å −1 ) or a large strain (14%) 2D hexagonal boron arsenide becomes metallic. Our k·p models include to leading orders the influence of strain, electric, and magnetic fields. Excellent qualitative and quantitative agreement between DFT and k·p predictions are demonstrated for different types of strain and electric fields.

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The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

Cited by 34 publications

References 35 publications

Flower-like Hydroxyfluoride-Sensing Platform toward NO₂ Detection

Flower-like Hydroxyfluoride-Sensing Platform toward NO₂ Detection

Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study

Strain and electric field tuning of 2D hexagonal boron arsenide

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The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

Cited by 34 publications

References 35 publications

Flower-like Hydroxyfluoride-Sensing Platform toward NO2 Detection

Flower-like Hydroxyfluoride-Sensing Platform toward NO2 Detection

Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study

Strain and electric field tuning of 2D hexagonal boron arsenide

Contact Info

Product

Resources

About

Flower-like Hydroxyfluoride-Sensing Platform toward NO₂ Detection

Flower-like Hydroxyfluoride-Sensing Platform toward NO₂ Detection