Promising mechanical, electronic and piezoelectric properties of grapheneplus-like BCN monolayer: insights from first-principles DOI
Jinyuan Liu, Yi Ding, Yanli Wang

и другие.

Physical Chemistry Chemical Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Two-dimensional (2D) carbon allotropes, together with their binary and ternary counterparts, have attracted substantial research interest due to peculiar geometries properties. Among them, grapheneplus, a derivative of penta-graphene, has been proposed exhibit unusual mechanical electronic behaviour. In this work, we perform comprehensive first-principles study on its isoelectronic isostructural analogue, grapheneplus-like BCN (gp-BCN) monolayer. It is found that gp-BCN system exhibits robust structural stability from energetic, dynamic, thermal, perspectives. A remarkable anisotropy observed in behaviour, which even presents in-plane auxeticity high negative Poisson's ratio -0.3. Different the semimetallic grapheneplus one, monolayer semiconductor direct band gap 3.23 eV. High electron mobilities up 103 cm2 V-1 s-1 appear system, are one two orders magnitude greater than hole mobilities. Furthermore, breaking inversion symmetry, spontaneous out-of-plane polarization, yielding prominent piezoelectric responses comparable those Janus MoSSe, WSSe H-decorated BN systems. Our demonstrates analogue possesses promising mechanical, electronic, properties, rendering it for applications nanoelectronics nanosensors.

Язык: Английский

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NOx): Popular Metal Oxide (ZnO, TiO2)-Doped MoS2 Surface DOI
Mingxiang Wang, Qingbin Zeng, Jianjun Cao

и другие.

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер 16(3), С. 3674 - 3684

Опубликована: Янв. 10, 2024

When partial discharges occur in air-insulated equipment, the air decomposes to produce a variety of contamination products, resulting reduction insulation performance insulated equipment. By monitoring concentration typical decomposition products (CO, NO, and NO2) within potential faults can be diagnosed. MoS2 has shown promising applications as gas-sensitive semiconductor material, doping metal oxides improve properties material. Therefore, this work, been doped using popular (ZnO, TiO2) day, its have analyzed compared density functional theory (DFT) calculations. The stability system was investigated molecular dynamics methods. related adsorption mechanism by configuration, energy band structure, states (DOS) analysis, total electron (TED) differential charge (DCD) analysis. Finally, practical application sensing is evaluated. results show that oxide nanoparticles greatly improves conductivity, gas sensitivity, selectivity monolayer products. response ZnO–MoS2 for CO at room temperature (25 °C) reaches 161.86 with good recovery time (0.046 s). TiO2–MoS2 NO2 3.5 × 106 25 °C (0.108 This study theoretically solves industrial challenge recycling materials provides theoretical value resistive chemical sensors

Язык: Английский

Процитировано

32

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

C. Luo,

Tong Chen, Lin Huang

и другие.

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

Опубликована: Апрель 11, 2024

Язык: Английский

Процитировано

32

Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis DOI Creative Commons
Mohammad Tanvir Ahmed, Abdullah Al Roman, Debashis Roy

и другие.

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Фев. 12, 2024

Abstract Tetragonal graphene nano-capsule (TGC), a novel stable carbon allotrope of sp 2 hybridization is designed and doped with phosphorus (P) to study the O 3 SO gas sensitivity via density functional theory calculation. Real frequencies verified natural existence both TGC P-doped (PTGC). Both PTGC suffer structural deformations due interaction gases. The amount charge transfer from adsorbent molecule significantly greater for adsorption than adsorption. energies + complexes are − 3.46 4.34 eV respectively, whereas value decreased 0.29 0.30 respectively. dissociation observed PTGC. A significant variation in electronic energy gap conductivity results which can provide efficient electrical responses blue/red shift optical response proved be way detecting types adsorbed exothermic spontaneous endothermic non-spontaneous. negative change entropy verifies thermodynamic stability all complexes. QTAIM analysis reveals strong covalent or partial interactions between absorbent adsorbate. optimal adsorbent-gas strength makes promising candidates sensing.

Язык: Английский

Процитировано

23

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

Kangwei Cen

и другие.

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

Процитировано

23

Flatland of Graphene's derivatives: Classification, synthesis, mechanisms, role of defects, applications, and prospectives DOI

Muhammad Haq Nawaz,

Muhammad Kashif Shahid, Ram K. Gupta

и другие.

Coordination Chemistry Reviews, Год журнала: 2025, Номер 528, С. 216421 - 216421

Опубликована: Янв. 8, 2025

Язык: Английский

Процитировано

3

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

C. Luo,

Ning Yang,

Xiansheng Dong

и другие.

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

Процитировано

15

Theoretical investigation of FeMnPc, Fe2Pc, Mn2Pc monolayers as a potential gas sensors for nitrogenous toxic gases DOI
Yingying Ma, Huihui Xiong, Lei Gan

и другие.

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

Опубликована: Янв. 20, 2024

Язык: Английский

Процитировано

13

Unveiling the tunable electronic, optoelectronic, and strain-sensitive gas sensing properties of Janus ZrBrCl: Insights from DFT study DOI
Wenhao Yang, Tong Chen, Guanghui Zhou

и другие.

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

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

11

Research on hydrogen storage and its gas sensing modulation of two-dimensional BeN4 monolayer in relation to concentration, humidity, and metal modification DOI

Luzhen Xie,

Wenhao Yang,

Wensheng Zhou

и другие.

Fuel, Год журнала: 2025, Номер 387, С. 134430 - 134430

Опубликована: Янв. 21, 2025

Язык: Английский

Процитировано

2

Machine learning-assisted development of TMDs-type gas-sensitive materials for dissolved gases in oil-immersed transformer oils DOI
Qingbin Zeng, Mingxiang Wang, Yiyi Zhang

и другие.

Materials Today Chemistry, Год журнала: 2025, Номер 44, С. 102583 - 102583

Опубликована: Фев. 13, 2025

Язык: Английский

Процитировано

2