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

Pan, Yong

doi:10.1016/j.ijrmhm.2024.106676

Cited by 9 publications

(2 citation statements)

References 60 publications

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“…The author knows that the mechanical properties are a key index for estimating the deformation resistance of a solid. − Therefore, the mechanical properties of semiconductor materials should be discussed. First, the mechanical stability of these GaC semiconductor materials is examined.…”

Section: Resultsmentioning

confidence: 99%

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

Pan

2024

Inorg. Chem.

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Similar to GaN and SiC semiconductors, GaC may be a potential semiconductor because of the mixed elemental features of Ga and C. Unfortunately, the phase stability and mechanical and physical properties of GaC are unknown. To search for novel third-generation semiconductors, the present study delves into an in-depth analysis of the structural stability and electronic and optical properties of GaC by DFT calculations. Similar to GaN, three GaC phases are discussed. It is found that three GaC phases (two cubic phases and one hexagonal phase) are first predicted. The band gaps of Fm3̅ m, F4̅ 3m, and hexagonal GaC are 0.449, 2.733, and 3.340 eV, respectively. In particular, the band gap of F4̅ 3m GaC and hexagonal GaC is bigger than that of GaN. Compared to GaN semiconductors, the C-2p state is in the valence band region across the Fermi level, which is beneficial to electronic mobility and electronic transport capacity near the Fermi level. In addition, three GaC phases exhibit ultraviolet properties. The first peak of three GaC phases produces the right migration compared to the GaN semiconductor. Therefore, the author predicts that GaC is a potential third-generation semiconductor material which is potentially used in future third-generation semiconductor industries.

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Section: Resultsmentioning

confidence: 99%

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

Pan

2024

Inorg. Chem.

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“…Consequently, the mechanical and thermodynamic properties of Nb–C carbide can be optimized for high-temperature industrial applications. 8 These findings provide valuable insights into enhancing the performance and applications of transition metal carbides across various industries.…”

Section: Introductionmentioning

confidence: 93%

First-principles study on structural stabilities, mechanical properties, and biaxial strain-induced superconductivity in Janus MoWC monolayer

Thasitha,

Tsuppayakorn-aek,

Udomkijmongkol

et al. 2024

Phys. Chem. Chem. Phys.

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

Yang,

Pan,

Zhu

2024

Applied Surface Science

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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

Cited by 9 publications

References 60 publications

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

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

First-principles study on structural stabilities, mechanical properties, and biaxial strain-induced superconductivity in Janus MoWC monolayer

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

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