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

Journal of Energy Storage, Journal Year: 2024, Volume and Issue: 87, P. 111492 - 111492

Published: April 1, 2024

Language: Английский

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

Materials Today Chemistry, Journal Year: 2024, Volume and Issue: 35, P. 101915 - 101915

Published: Jan. 1, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 50(9), P. 14856 - 14864

Published: Jan. 30, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 82, P. 1308 - 1313

Published: Aug. 8, 2024

Language: Английский

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

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: 63(18), P. 8264 - 8272

Published: April 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.

Language: 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, Journal Year: 2024, Volume and Issue: 121, P. 106676 - 106676

Published: April 4, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 308, P. 117554 - 117554

Published: July 8, 2024

Language: Английский

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

Applied Surface Science, Journal Year: 2024, Volume and Issue: unknown, P. 161321 - 161321

Published: Sept. 1, 2024

Language: Английский

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Enhancing the Vickers hardness of Yttrium borides through bond optimization

Materials Today Communications, Journal Year: 2024, Volume and Issue: 38, P. 108428 - 108428

Published: Feb. 20, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 144, P. 110966 - 110966

Published: March 1, 2024

Language: Английский

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