Enhanced sensing response of the first polyoxometalate electron acceptor modified MoS2 for NO2 gas detection at room temperature

Sensors and Actuators B Chemical, Год журнала: 2023, Номер 382, С. 133495 - 133495

Опубликована: Фев. 10, 2023

Язык: Английский

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High-Throughput Screening of Gas Sensor Materials for Decomposition Products of Eco-Friendly Insulation Medium by Machine Learning

ACS Sensors, Год журнала: 2023, Номер 8(6), С. 2319 - 2330

Опубликована: Май 12, 2023

Nowadays, trifluoromethyl sulfonyl fluoride (CF3SO2F) has shown great potential to replace SF6 as an eco-friendly insulation medium in the power industry. In this work, effective and low-cost design strategy toward ideal gas sensors for decomposed products of CF3SO2F was proposed. The achieved high-throughput screening from a large candidate space based on first-principle calculation machine learning (ML). is made up different transition metal-embedded graphic carbon nitrides (TM/g-C3N4) owing their high surface area subtle electronic structure. Four main noteworthy decomposition gases CF3SO2F, namely, CF4, SO2, SO2F2, HF, well initial stable structure TM/g-C3N4 were determined. best-performing ML model established implemented predict interaction strength between TM/g-C3N4, thus determining promising gas-sensing materials target with requirements strength, recovery time, sensitivity, selectivity. Further analysis guarantees stability reveals origin excellent properties sensor. opens new avenue rational principles desirable interdisciplinary view.

Язык: Английский

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Susceptible Detection of Organic Molecules Based on C₃B/Graphene and C₃N/Graphene van der Waals Heterojunction Gas Sensors

ACS Sensors, Год журнала: 2024, Номер 9(9), С. 4822 - 4832

Опубликована: Сен. 12, 2024

Constructing van der Waals (vdW) heterostructures is a prospective approach that essential for developing new generation of functional two-dimensional (2D) materials and designing conceptual nanodevices. Using density-functional theory combined with nonequilibrium Green's function allows the theoretical systematic exploration electronic structure, transport properties, sensitivity organic small molecules adsorbed on 2D C

Язык: Английский

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Theoretical investigation of FeMnPc, Fe2Pc, Mn2Pc monolayers as a potential gas sensors for nitrogenous toxic gases

Surfaces and Interfaces, Год журнала: 2024, Номер 45, С. 103910 - 103910

Опубликована: Янв. 20, 2024

Язык: Английский

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Unveiling the tunable electronic, optoelectronic, and strain-sensitive gas sensing properties of Janus ZrBrCl: Insights from DFT study

Applied Surface Science, Год журнала: 2024, Номер unknown, С. 161283 - 161283

Опубликована: Сен. 1, 2024

Язык: Английский

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Metal (Ni, Pd, and Pt)-Doped BS Monolayers as a Gas Sensor upon Vented Gases in Lithium-Ion Batteries: A First-Principles Study

Langmuir, Год журнала: 2024, Номер 40(6), С. 2969 - 2978

Опубликована: Фев. 2, 2024

Real-time monitoring of the vented gases emitted by thermal runaway lithium-ion batteries (LIBs) is great significance to normal use LIBs. We study systematically adsorption and sensing performances pristine metal-doped BS monolayers five typical (CO, CO2, CH4, C2H2, C2H4) from LIBs employing first-principles method. The structure energetics, charge transfer, band structure, density states, sensitivity, recovery time are simulated analyzed. Outstanding properties predicted for Ni-, Pd-, Pt-doped monolayers, although their recently synthesized counterpart shows little potential those gases. magnitude energy increases 0.249 eV 2.32 (Ni-BS), 1.954 eV(Pd-BS), 2.994 (Pt-BS) CO gas after doping. Besides, significant variation gap observed in doped nanosheets, which leads huge theoretical values sensitivity. sensitivity CO, C2H4 on Pt-BS may reach up 5.87 × 105, 1.57 106, 1.81 8.33 104, 8.18 103, respectively. In addition, calculated times indicate that have strong selectivity detection these three should application sensors

Язык: Английский

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Regulation on the negative differential resistance and spin-splitting effects with halogen and oxygen-doping for α-2-graphyne nanoribbons

Acta Physica Sinica, Год журнала: 2025, Номер 74(5), С. 0 - 0

Опубликована: Янв. 1, 2025

With the continuous improvement on size requirements of integrated circuit fabrication, research miniaturization electronic device is favored by more and scientists. This paper systematically investigated edge modifications band structure α-2-graphyne transport characteristics its devices employing density functional theory combined with non-equilibrium Green's functions. From results structures halogens or oxygenated group doping, when various elements doping within antiferromagnetic configuration have been applied in α-2-graphyne, materials exhibit unique semiconductor properties. In particular, periodic O-doping exhibits relatively complex near Fermi level. We can find that F, Cl, O, OH show obvious negative differential resistance (NDR) spin filtering effects. Among them, NDR effect O (M4) shows particularly significant feature, peak-to-valley ratio antiparallel case as high 136. However, reaches 128 antiferromagnetism configuration. addition, we further dissect intrinsic physical mechanism calculating transmission spectra local states parallel cases. At same time, efficiency 84% at an voltage -0.4V 79% -1.6V case. By analyzing electron paths M4, clearly understand spin-filtering properties for based nanotibbons. will application value hot areas such novel logic devices, circuits micro/ nano-electronic machines.

Язык: Английский

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Tunable electronic and photodiode characteristics of Janus WSeTe: A first-principles study

Surfaces and Interfaces, Год журнала: 2023, Номер 37, С. 102572 - 102572

Опубликована: Янв. 3, 2023

Язык: Английский

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The adjustable electronic and photoelectric properties of the WS2/WSe2 and WSe2/WTe2 van der Waals heterostructures

Vacuum, Год журнала: 2023, Номер 212, С. 112020 - 112020

Опубликована: Март 21, 2023

Язык: Английский

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Theoretical insight into the intrinsic electronic transport properties of graphene–biphenylene–graphene nanosheets and nanoribbons: a first-principles study

Journal of Materials Chemistry C, Год журнала: 2023, Номер 11(27), С. 9114 - 9123

Опубликована: Янв. 1, 2023

The I – V curves of 2D G–BPN–G devices exhibit intrinsic NDR characteristics. Adjustable metal-to-semiconductor can be achieved by varying the combination H and O passivated cells in Q1D nanoribbons based nanodevices.

Язык: Английский

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