A-site defect construction in medium-entropy SrTiO3 ceramics for enhanced thermoelectric performance

Rare Metals, Год журнала: 2025, Номер unknown

Опубликована: Фев. 11, 2025

Язык: Английский

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Theoretical insights into the thermoelectric performance of 2D MXene Ti3C2

Journal of Applied Physics, Год журнала: 2025, Номер 137(9)

Опубликована: Март 3, 2025

A class of two-dimensional (2D) materials known as MXenes has a layered structure and is expected to exhibit unique thermoelectric (TE) properties. Despite the high expectations for certain MXenes’ TE capabilities, there been surprisingly limited theoretical research into this area. Inspired by recent successful growth 2D monolayer Ti3C2 MXene, here we explore potential pristine material means first-principles density functional theory calculations in conjunction with semi-classical Boltzmann transport approach. Furthermore, investigate several crucial thermal electrical parameters within constant relaxation time approximation, including electron conductivities. In addition, calculate Seebeck coefficients, power factor, figure merit MXene provide conclusion their suitability material. The electronic conductivity, expressed terms reduced chemical potential, increases rising absolute temperature. contrast, conductivity shows minimal changes temperatures under consideration. Our computational results set reference benchmarking validation experimentalists, enabling them compare performance other semiconducting functionalized MXenes.

Язык: Английский

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Evaluating Hydrogen Storage Potential of B₁₂H₂₀N₂: A First‐Principles Study

Energy Storage, Год журнала: 2025, Номер 7(2)

Опубликована: Фев. 26, 2025

ABSTRACT In this work, the structural, electronic, mechanical, and hydrogen storage properties of B 12 H 20 N 2 were investigated using first‐principles calculations. First, we evaluate structural stability hydrides enthalpy formation Then, mechanical is specified by elastic stiffness constants, which reveal that are mechanically stable because they meet Born requirements. The computed lattice constant agrees very well with available experimental parameter. study electronic structure density states material reveals an insulator. regard, demonstrated its applicability surpassing U.S. Department Energy's for 2025. Our investigation predicts hydride as a promising solid‐state compound.

Язык: Английский

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Defect Engineering for Flexible n-Type Mo₂TiC₂T_x o-MXene Thermoelectric Efficiency Enhancement

ACS Applied Materials & Interfaces, Год журнала: 2025, Номер unknown

Опубликована: Апрель 28, 2025

With the rapid advancement of wearable electronics, demand for efficient portable power supplies has become increasingly urgent. Thermoelectric materials, which can directly convert heat, such as body into electricity, offer a promising avenue sustainable energy supplementation. However, achieving high thermoelectric performance in flexible materials suitable heat harvesting remains significant challenge. Here, we introduce strategy synergistically tuning surface oxygen defects and optimizing microstructures low-dimensional semiconductor resulting flexible, ammoniated dual-transition metal carbide o-MXene N-Mo2TiC2Tx with enhanced properties. Theoretical experimental analyses reveal that high-temperature ammoniation produces low-oxygen-functionalized surface, reduces interlayer spacing, minimizes defect density, thereby significantly increasing electrical conductivity. Nitrogen atoms incorporated at nanosheet terminals further increase electron density near Fermi level, an Seebeck coefficient. Consequently, films treated 900 K achieve conductivity 1.03 × 104 S m-1, coefficient -27.8 μV K-1, factor 7.99 μW m-1 K-2 room temperature, nearly 1.2-fold higher than untreated while retaining excellent flexibility. Moreover, generator constructed from these voltage 1.4 mV under temperature gradient approximately 12 between human skin ambient air, underscoring its capacity low-grade thermal energy. These findings establish paradigm development high-performance paving way next-generation industrial applications.

Язык: Английский

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Cellulose-based functional textiles through surface nano-engineering with MXene and MXene-based composites

Advances in Colloid and Interface Science, Год журнала: 2024, Номер 335, С. 103332 - 103332

Опубликована: Ноя. 4, 2024

Язык: Английский

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