High-efficiency hydrogen detection for Sc decorated biphenylene based gas sensors: Insights from DFT study

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 65, С. 881 - 890

Опубликована: Апрель 11, 2024

Язык: Английский

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Transition Metal (Co, V, W, Zr) Single-Atom Decorated Biphenylene for Enhancing the Sensing Performance of SF₆ Decomposition Molecules

Langmuir, Год журнала: 2024, Номер 40(18), С. 9490 - 9500

Опубликована: Апрель 26, 2024

The highly sensitive gas sensors used to monitor the decomposition of toxic gases in dielectric materials electrical equipment are vital preventing safety problems arising from corrosion equipment. Recently, biphenylene (BPN) has been prepared through surface interpolymer hydrofluorination (HF zipper) reaction, whereas potential gas-sensitive devices based on BPN monolayer have lacked in-depth investigation. stable geometries, adsorption energies, interlayer distances, and charge transfers small molecules (H2S, SO2, SOF2, SO2F2) produced by SF6 chalcogenide adsorbed original systematically researched using nonequilibrium Green's function methods density functional theory. results indicated that all physisorbed, while type turned physisorption chemisorption when carried out with adsorbing a transition metal atom (TMA). In addition, characteristics current–voltage (I–V) curves H2S SO2 TMA–BPN revealed currents BPN-based displayed an obvious anisotropy, zigzag direction larger than armchair orientation regardless molecular cases. Moreover, difference for TMA-decorated changed more remarkably before after direction. This work offers insights into design monolayer.

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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Investigating Ru-modified γ-graphyne as a resistive and optical sensor for detecting SF6 decomposition gases at the atomic scale

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 416938 - 416938

Опубликована: Янв. 1, 2025

Язык: Английский

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First-Principles Studies of Strain-Adjustable Janus WSSe Monolayer/g-GeC Monolayer Heterojunctions: Implications for Photoelectric and Switching Devices

ACS Applied Nano Materials, Год журнала: 2023, Номер 7(16), С. 18299 - 18308

Опубликована: Ноя. 6, 2023

Two-dimensional heterojunction materials show great potential for a wide range of applications with their tunable properties, such as versatility and low-dimensional confinement effects. The electronic structure, transport, optical properties Janus WSSe/g-GeC heterojunctions are investigated in-depth using density functional theory combined nonequilibrium Green's function approach. results that the can be effectively tuned by applying vertical biaxial strain. In particular, when strain ±10% is applied, it transform from semiconductor to metallic properties. addition, we found exhibits excellent strong absorption peak in visible region. this heterojunction-based PIN junction, considerable photocurrents generated range, especially region 1.7 3.1 eV, where significant photocurrent peaks appear, modulate peaks. device performance high current switching ratio 1011 at ±10%, showing perfect diode behavior. summary, tuning applied strain, its exhibit response. have optoelectronic devices. These findings provide important references guidance further development practical based on heterojunctions.

Язык: Английский

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Density functional theory study of the electronic and optical properties of pentagraphyne nanotubes

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(21), С. 15484 - 15493

Опубликована: Янв. 1, 2024

Pentagraphyne nanotubes (PG-yneNTs), a novel one-dimensional (1D) carbon allotrope with fascinating electronic and optical properties, paving the way for diverse applications.

Язык: Английский

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Studying the Adsorption of Gas Molecules and Defects on Modulating the Electronic Transport Characteristics of Monolayer Penta-BN₂-Based Devices

Langmuir, Год журнала: 2023, Номер 39(44), С. 15507 - 15516

Опубликована: Окт. 26, 2023

Two-dimensional atomic layer materials, as an important part of the post-Moore era, have recently become ideal choice for preparation high-efficiency, low-power, and miniaturized gas sensors. In this work, our study utilized density functional theory nonequilibrium Green's function method to investigate electronic properties pentagonal BN2 (P-BN2) monolayer, well its gas-sensing organic inorganic gases. We also investigated how defects affect quantum transport P-BN2-based device. Our findings demonstrate that CO, H2S, NH3, SO2, C2H5OH, C3H6OH, CH3OH, CH4 undergo physisorption on P-BN2 while NO, NO2, C2H2, C2H4, HCHO chemisorption. Then, we analyzed impact molecules chemisorbed monolayer sensor. When these five are adsorbed, current sensor is greatly reduced. addition, effect device investigated. The results indicate N, B, BN atoms lead a decrease in nanodevices. Moreover, both adsorption formation vacancy leading can be revealed by local states near zero-bias Fermi level, elucidating their microscopic mechanisms. Finally, cause defect systems. These theoretical studies great significance exploring two-dimensional materials high-efficiency

Язык: Английский

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Theoretical investigation of width effects in the electronic and transport properties of carbon nanoribbons with 5-8-5 carbon rings: a first-principles study

Journal of Materials Chemistry C, Год журнала: 2024, Номер 12(4), С. 1459 - 1473

Опубликована: Янв. 1, 2024

An increase in width enhances stability and acts like uniaxial tensile strain. Sub-bandgap regions trigger optoelectronic device applications negative differential resistance. Nanodevice behavior depends on the width.

Язык: Английский

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Design of silicon-decorated T-graphene flake for hydroxyurea drug sensing applications

Inorganic Chemistry Communications, Год журнала: 2025, Номер unknown, С. 114224 - 114224

Опубликована: Фев. 1, 2025

Язык: Английский

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Evaluation of the sensor performance of tetragonal graphene decorated with Pt for anticancer drug

Materials Chemistry and Physics, Год журнала: 2025, Номер unknown, С. 130724 - 130724

Опубликована: Март 1, 2025

Язык: Английский

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