Strain-Induced Medium-Temperature Thermoelectric Performance of Cu4TiSe4 : The Role of Four-Phonon Scattering

Physical Review Applied, Год журнала: 2023, Номер 19(4)

Опубликована: Апрель 19, 2023

Motivated by the synthesized ${\mathrm{Cu}}_{4}{\mathrm{Ti}\mathrm{Se}}_{4}$ with ultralow room-temperature thermal conductivity [Angew. Chem., Int. Ed. 60, 9106 (2021)], we systematically investigate its thermoelectric (TE) properties via combining Boltzmann transport equations and first-principles calculations. The results show that of determined considering only three-phonon scattering is reduced about 40% after including four-phonon at room temperature, indicating importance in phonon transport. On other hand, coexistence high dispersion valley degeneracy top valence band electronic structure causes a power factor. Consequently, isotropic figure merit (ZT) value 1.5 500 K captured p-type doped ${\mathrm{Cu}}_{4}{\mathrm{Ti}\mathrm{Se}}_{4}$. In addition, ZT can be further enhanced to 2.2 applying 2.25% triaxial tensile strain, which ascribed remarkably processes induced strain. Meanwhile, significant suppression allows optimal carrier concentration for peak reduced, important practical significance experimental preparation ${\mathrm{Cu}}_{4}{\mathrm{Ti}\mathrm{Se}}_{4}$-based TE devices. Our pave way design adjustable medium-temperature

Язык: Английский

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Design high performance field-effect, strain/gas sensors of novel 2D penta-like Pd2P2SeX (X= O, S, Te) pin-junction nanodevices: A study of transport properties

Journal of Alloys and Compounds, Год журнала: 2024, Номер 977, С. 173417 - 173417

Опубликована: Янв. 6, 2024

Язык: Английский

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Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

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

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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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Recent Advances in Two-Dimensional Ferromagnetic Materials-Based van der Waals Heterostructures

ACS Nano, Год журнала: 2025, Номер unknown

Опубликована: Янв. 6, 2025

Two-dimensional (2D) ferromagnetic materials are subjects of intense research owing to their intriguing physicochemical properties, which hold great potential for fundamental and spintronic applications. Specifically, 2D van der Waals (vdW) retain both structural integrity chemical stability even at the monolayer level. Moreover, due atomic thickness, these can be easily manipulated by stacking them with other vdW ferroic nonferroic materials, enabling precise control over physical properties expanding functional Consequently, materials-based heterostructures offer a platform tailor magnetic explore advanced devices. This review aims provide an overview recent developments in emerging The fabrication approaches primarily summarized, followed two categories heterostructures: ferromagnetic/ferroic ferromagnetic/nonferroic heterostructures. Subsequently, progress made modulating emergence various phenomena is highlighted. Furthermore, applications such devices discussed along future perspectives directions this exciting field.

Язык: Английский

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A Comparative Study of the Electronic Transport and Gas-Sensitive Properties of Graphene+, T-graphene, Net-graphene, and Biphenylene-Based Two-Dimensional Devices

ACS Sensors, Год журнала: 2023, Номер 8(9), С. 3510 - 3519

Опубликована: Авг. 10, 2023

The electronic transport properties of the four carbon isomers: graphene+, T-graphene, net-graphene, and biphenylene, as well gas-sensing to nitrogen-based gas molecules including NO2, NO, NH3 molecules, are systematically studied comparatively analyzed by combining density functional theory with nonequilibrium Green's function. isomers metallic, especially graphene+ being a Dirac metal due two cones present at Fermi energy level. two-dimensional devices based on these exhibit good conduction in order biphenylene > T-graphene net-graphene. More interestingly, net-graphene-based biphenylene-based demonstrate significant anisotropic properties. sensors above structures all have selectivity sensitivity NO2 molecule, among which T-graphene-based most prominent maximum ΔI value 39.98 μA, only three-fifths original. In addition, graphene+-based also sensitive NO molecule values 29.42 25.63 respectively. However, physically adsorbed for molecule. By adsorption energy, charge transfer, electron localization functions, molecular projection self-consistent Hamiltonian states, mechanisms behind can be clearly explained. This work shows potential detection toxic NO2.

Язык: Английский

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Revisiting traditional and modern trends in versatile 2D nanomaterials: Synthetic strategies, structural stability, and gas-sensing fundamentals

Journal of Advanced Ceramics, Год журнала: 2023, Номер 12(12), С. 2149 - 2246

Опубликована: Сен. 27, 2023

Two-dimensional nanomaterials (2DNMs) have attracted significant research interest due to their outstanding structural properties, which include unique electrical nanostructures, large surface areas, and high reactivity. These adaptable materials physicochemical characteristics, making them useful in a variety of applications such as gas-sensing, electronics, energy storage, catalysis. Extensive has been conducted the pursuit high-performance room-temperature (RT) gas sensors with good selectivity, sensitivity, long-term stability, rapid response/recovery kinetics. Metal oxides, transition metal chalcogenides, MXenes, graphene, phosphorene, boron nitride all discovered 2DNMs strong potential for sensors. This review presents an in-depth analysis current advances 2DNM research. It includes synthetic techniques, stabilities, gas-sensing mechanisms, critical performance parameters, factors influencing capabilities 2DNMs. Furthermore, present study emphasizes engineering optimization methodologies that improve performance. also highlights challenges outlines future directions domain tailoring advanced RT systematically designed comprehensive article aims provide readers profound insights into detection, thereby inspiring generation innovative ideas develop cutting-edge 2DNMs-based

Язык: Английский

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Highly sensitive and selective sensing-performance of 2D Co-decorated phthalocyanine toward NH3, SO2, H2S and CO molecules

Surfaces and Interfaces, Год журнала: 2023, Номер 36, С. 102641 - 102641

Опубликована: Янв. 5, 2023

Язык: Английский

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Indirect Z-scheme hydrogen production photocatalyst based on two-dimensional GeC/MoSi2N4 van der Waals heterostructures

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 48(48), С. 18301 - 18314

Опубликована: Фев. 15, 2023

Язык: Английский

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