Structural, hydrogen storage capacity, electronic and optical properties of Li-N-H hydrogen storage materials from first-principles investigation

Journal of Energy Storage, Год журнала: 2024, Номер 87, С. 111492 - 111492

Опубликована: Апрель 1, 2024

Язык: Английский

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W2AlC: A new layered MAX phase to adjust the balance between strength and ductility

Materials Today Chemistry, Год журнала: 2024, Номер 35, С. 101915 - 101915

Опубликована: Янв. 1, 2024

Язык: Английский

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The influence of pressure on the structural stability, mechanical, electronic and optical properties of TiH4 and VH4 tetrahydrides: A first-principles study

Ceramics International, Год журнала: 2024, Номер 50(9), С. 14856 - 14864

Опубликована: Янв. 30, 2024

Язык: Английский

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Exploring the structural, hydrogen storage capacity, electronic and optical properties of H-rich AlHx(x=4, 5 and 6) hydrogen storage materials: A first-principles study

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 82, С. 1308 - 1313

Опубликована: Авг. 8, 2024

Язык: Английский

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Prediction of the Structural, Mechanical, and Physical Properties of GaC: As a Potential Third-Generation Semiconductor Material

Inorganic Chemistry, Год журнала: 2024, Номер 63(18), С. 8264 - 8272

Опубликована: Апрель 26, 2024

Similar to GaN and SiC semiconductors, GaC may be a potential semiconductor because of the mixed elemental features Ga C. Unfortunately, phase stability mechanical physical properties are unknown. To search for novel third-generation present study delves into an in-depth analysis structural electronic optical by DFT calculations. GaN, three phases discussed. It is found that (two cubic one hexagonal phase) first predicted. The band gaps Fm3̅m, F4̅3m, 0.449, 2.733, 3.340 eV, respectively. In particular, gap F4̅3m bigger than GaN. Compared C-2p state in valence region across Fermi level, which beneficial mobility transport capacity near level. addition, exhibit ultraviolet properties. peak produces right migration compared semiconductor. Therefore, author predicts material potentially used future industries.

Язык: Английский

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New insight into the effect of C concentration on the structural stability, elastic modulus, hardness and thermodynamic properties of Nb C carbides

International Journal of Refractory Metals and Hard Materials, Год журнала: 2024, Номер 121, С. 106676 - 106676

Опубликована: Апрель 4, 2024

Язык: Английский

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Tunability of the electronic structure of GaN third generation semiconductor for enhanced band gap: The influence of B concentration

Materials Science and Engineering B, Год журнала: 2024, Номер 308, С. 117554 - 117554

Опубликована: Июль 8, 2024

Язык: Английский

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Enhanced catalytic activity of noble metal@borophene/WS2 heterojunction for hydrogen evolution reaction

Applied Surface Science, Год журнала: 2024, Номер unknown, С. 161321 - 161321

Опубликована: Сен. 1, 2024

Язык: Английский

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Enhancing the Vickers hardness of Yttrium borides through bond optimization

Materials Today Communications, Год журнала: 2024, Номер 38, С. 108428 - 108428

Опубликована: Фев. 20, 2024

Язык: Английский

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Exploring the structural, phonon dynamical, mechanical and thermodynamic properties of TM2AlC(TM=Ti, Zr and Hf) carbides

Diamond and Related Materials, Год журнала: 2024, Номер 144, С. 110966 - 110966

Опубликована: Март 1, 2024

Язык: Английский

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