Sensing properties of NO2 gas sensor based on nonmetal doped α-AsP monolayer: A first-principles study

Chen, Guo‐Xiang; Chen, Xiao‐Na; Wang, Doudou; An, Geon‐Hyoung; Zhang, Jianmin

doi:10.1016/j.mssp.2021.106319

Cited by 21 publications

(5 citation statements)

References 70 publications

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“…It is believed that the chemical adsorption can modulate the energy band structure to change the electrical conductivity. , Therefore, the energy bands of AgCrO 2 before and after the NPA adsorption were calculated and compared, as shown in Figure a,b. The band gap of AgCrO 2 expands after adsorbing NPA, which implies more difficult charge transition between the conduction and valence band inducing the decline of the conductivity as the gas response signal of increased resistance (Figure e).…”

Section: Resultsmentioning

confidence: 99%

“…The response of an MOS gas sensor substantially stems from the charge transfer at the gas–solid interface . The gas molecules can be adsorbed onto the surface of the sensitive oxide depending on the configuration of the adatom structure . Therefore, a first-principles calculation is initially conducted by placing a gaseous NPA molecule on the superficial terminal of the AgCrO 2 lattice with the exposure of the (012) plane.…”

Section: Resultsmentioning

confidence: 99%

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Detection of n-Propanol Down to the Sub-ppm Level Using p-Type Delafossite AgCrO₂ Nanoparticles

Zong

et al. 2022

ACS Sens.

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As an important biomarker of lung cancer, n-propanol at the sub-ppm level is still challenging to be detected for a simple and immediate early diagnosis. In this work, a new n-propanol gas sensor with an ultralow detection limit down to 100 ppb is presented using AgCrO2 nanoparticles synthesized by a simple hydrothermal method. Compared with the congeneric CuCrO2 and commercial SnO2, AgCrO2 exhibits prevailing performances, including a higher selectivity, dynamic response, and logarithmical linearity but lower working temperature. The first-principles calculation and the energy band theoretical analysis are combined to elucidate the sensing mechanism, in which the chemical adsorption of gaseous molecules to silver followed by the dehydrogenation on chromium on the surface of AgCrO2 is responsible for the outstanding susceptibility toward n-propanol. The proposed metal oxide semiconductor gas sensor capable of sub-ppm n-propanol detection provides a route to design and optimize the sensitive material system for the advanced trace detection of the volatile organic compounds.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Detection of n-Propanol Down to the Sub-ppm Level Using p-Type Delafossite AgCrO₂ Nanoparticles

Zong

et al. 2022

ACS Sens.

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“…In the energy optimization of the system, the cutoff energy and the self-consistent field convergence threshold were set to 520 and 10 –5 eV, respectively. The Gaussian smearing of 0.1 eV was utilized to calculate the electronic structure . Interatomic forces were treated using the block Davidson iterative method, with the convergence criterion also based on force values; specifically, optimization was terminated when the force on an individual atom fell below 0.02 eV/Å.…”

Section: Theoretical Methodsmentioning

confidence: 99%

“…The Gaussian smearing of 0.1 eV was utilized to calculate the electronic structure. 36 Interatomic forces were treated using the block Davidson iterative method, with the convergence criterion also based on force values; specifically, optimization was terminated when the force on an individual atom fell below 0.02 eV/Å. To prevent interlayer interactions from affecting the adsorption of gas molecules, a 20 Å vacuum layer was added between adjacent layers of SnS 2 .…”

Section: Theoretical Methodsmentioning

confidence: 99%

Ag Modified SnS₂ Monolayer as a Potential Sensing Material for C₄F₇N Decompositions: A Density Functional Theory Study

Tan,

Na,

Zhuo

et al. 2024

ACS Omega

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As the field of 2D materials rapidly evolves, substances such as graphene, metal dichalcogenides, MXenes, and MBenes have garnered extensive attention from scholars in the gas sensing domain due to their unique and superior properties. Based on first-principles calculations, this work explored the adsorption characteristics of both intrinsic and silver (Ag) doped tin disulfide (SnS2) toward the decomposition components of the insulating medium C4F7N (namely, CF4, C3F6, and COF2), encompassing the adsorption energy, charge transfer, density of state (DOS), band structure, and adsorption stability. The results indicated that Ag-doped SnS2 exhibited an effective and stable adsorption for C3F6 and COF2, whereas its adsorption for CF4 was comparatively weaker. Additionally, the potential for Ag-SnS2 in detecting C3F6 was highlighted, inferred from the contributions of the band gap variations. This research provides theoretical guidance for the application of Ag-SnS2 as a sensing material in assessing the operational status of gas-insulated equipment.

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“…Thus, the construction of p-n heterostructures has been proven to significantly enhance gas-sensing capabilities and decrease the sensors operating temperature . Moreover, the use of specialized catalytic components such as noble metals, metal oxides, and nonmetals in sensor materials is being explored to enhance their selectivity. ,, …”

Section: Introductionmentioning

confidence: 99%

Highly Sensitive Diethylamine Detection at Room Temperature Using g-C₃N₄ Nanosheets Decorated with CuO Hollow Polyhedral Structures

Hussain,

Suleiman,

Liu

et al. 2024

Anal. Chem.

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Chemiresistive-based metal oxide semiconductor (MOS) gas sensors are widely used in gas sensing due to their advantageous properties. Graphitic carbon nitride (g-C 3 N 4 ) and metal oxide heterostructure materials can improve charge transport properties, selectivity, and sensitivity in MOS gas sensor materials. Herein, for the first time, CuO hollow polyhedral structures (HPSs) were synthesized via a hydrothermal technique and annealed at different temperatures, with the 400 °C annealed (CuO-400 HPSs) demonstrating remarkable sensing capabilities for diethylamine (DEA) gas at room temperature (RT). The x-g-C 3 N 4 nanosheets were decorated with CuO HPSs in varying amounts (x = 0.8, 1.8, 2.1, and 3.1 wt %) and then annealed at 400 °C for x-g-C 3 N 4 -CuO-400 hollow polyhedral heterostructures (HPHSs). Indeed, among the synthesized samples, the 1.8%-g-C 3 N 4 -CuO-400 HPHSs have a higher sensitivity to DEA (resistance change in gas (R g ) and air (R a ); R g /R a = 65 @ 20 ppm), a low detection limit (R g /R a = 6 @ 500 ppb), wide dynamic response (R g /R a = 190 @ 80 ppm), strong stability (30 days), and 21.6 times higher sensitivity than pure CuO at RT toward 20 ppm of DEA. The exceptional gas-sensing behavior can be attributed to various factors, including controlled annealing conditions that result in the formation of well-defined structures and greater porosity, efficient charge transfer properties resulting from an optimized ratio of g-C 3 N 4 to CuO in HPHSs, an abundance of defects, unsaturated Cu sites, and synergistic effects. The study presents a universal strategy for generating sensitive and selective g-C 3 N 4 -based composite materials for low-temperature gas sensors.

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Sensing properties of NO2 gas sensor based on nonmetal doped α-AsP monolayer: A first-principles study

Cited by 21 publications

References 70 publications

Detection of n-Propanol Down to the Sub-ppm Level Using p-Type Delafossite AgCrO₂ Nanoparticles

Detection of n-Propanol Down to the Sub-ppm Level Using p-Type Delafossite AgCrO₂ Nanoparticles

Ag Modified SnS₂ Monolayer as a Potential Sensing Material for C₄F₇N Decompositions: A Density Functional Theory Study

Highly Sensitive Diethylamine Detection at Room Temperature Using g-C₃N₄ Nanosheets Decorated with CuO Hollow Polyhedral Structures

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Sensing properties of NO2 gas sensor based on nonmetal doped α-AsP monolayer: A first-principles study

Cited by 21 publications

References 70 publications

Detection of n-Propanol Down to the Sub-ppm Level Using p-Type Delafossite AgCrO2 Nanoparticles

Detection of n-Propanol Down to the Sub-ppm Level Using p-Type Delafossite AgCrO2 Nanoparticles

Ag Modified SnS2 Monolayer as a Potential Sensing Material for C4F7N Decompositions: A Density Functional Theory Study

Highly Sensitive Diethylamine Detection at Room Temperature Using g-C3N4 Nanosheets Decorated with CuO Hollow Polyhedral Structures

Contact Info

Product

Resources

About

Detection of n-Propanol Down to the Sub-ppm Level Using p-Type Delafossite AgCrO₂ Nanoparticles

Detection of n-Propanol Down to the Sub-ppm Level Using p-Type Delafossite AgCrO₂ Nanoparticles

Ag Modified SnS₂ Monolayer as a Potential Sensing Material for C₄F₇N Decompositions: A Density Functional Theory Study

Highly Sensitive Diethylamine Detection at Room Temperature Using g-C₃N₄ Nanosheets Decorated with CuO Hollow Polyhedral Structures