First-principles prediction of structural, electronic and optical properties of alkali metals AM4BN3H10 hydrides

Yu, Ende; Pan, Yong

doi:10.1016/j.ijhydene.2022.12.338

Cited by 65 publications

(9 citation statements)

References 72 publications

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“…In addition, the nature of optical properties should be discussed for applications of third-generation semiconductor materials. To explore the optical properties of the GaC semiconductor material, the adsorption coefficient and energy loss functional , are analyzed. Here, the optical properties of GaC semiconductor materials are determined by ε ( ω ) = ε 1 ( ω ) + i ε 2 ( ω ) ε 1 (ω) and i ε 2 (ω) represent the real part of the function and the imaginary part of the function, respectively.…”

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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“…Naturally, the vacancy stability of In 2 O 3 is examined thermodynamically and dynamically, 37–40 respectively. Generally speaking, the thermodynamic stability of In 2 O 3 with In‐vacancy and O‐vacancy is related to the chemical potential between atom and near atoms 41–44 . Therefore, the thermodynamic stability of In 2 O 3 with In‐vacancy (V ‐In ) and O‐vacancy (V ‐O ) is examined by the vacancy formation energy ( E f ) 45–48 .…”

Section: Resultsmentioning

confidence: 99%

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Pan,

Wen

2023

J Am Ceram Soc.

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To study the vacancy mechanism of In2O3, we apply the first‐principles method to study the influence of vacancy on the structural stability, electronic and optical properties of the rhombohedral In2O3. Two vacancies: In‐vacancy (V‐In) and O‐vacancy (V‐O) are considered here. The calculated results show that the rhombohedral In2O3 with In‐vacancy and O‐vacancy are thermodynamic and dynamical stabilities based on the vacancy formation energy and phonon dispersion. In particular, In‐vacancy has better thermodynamic stability in comparison to the O‐vacancy. Importantly, the rhombohedral In2O3 exhibits ultraviolet properties. However, two vacancies lead to the peak migration from the ultraviolet region to the visible light region. Furthermore, it is found that the calculated band gap of In2O3 with In‐vacancy is 1.07 eV, which is wider than the parent In2O3 (0.841 eV). Naturally, the wide band gap of In‐vacancy is that the removed In atom aggravates the difficulty of the electronic interaction between the conduction band and the valence band near the Fermi level. On the contrary, O‐vacancy shows metallic behavior because O‐vacancy (V‐O) enhances the electronic interaction near the Fermi level.

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“…The Hf 2 AX (A═Al, Si and X═C, N) compounds exhibit negative values of

{{\Delta}}H

, indicating their thermodynamic stability. However, the thermodynamic stability of these MAX phases does not guarantee their persistence 29–31 . Hence, it is imperative to perform phonon calculations in order to ascertain their dynamical stability.…”

Section: Resultsmentioning

confidence: 99%

“…However, the thermodynamic stability of these MAX phases does not guarantee their persistence. [29][30][31] Hence, it is imperative to perform phonon calculations in order to ascertain their dynamical stability. The presence of an imaginary component becomes evident in the phonon dispersion of a material when it demonstrates dynamical instability.…”

Section: Structural and Dynamical Stabilitiesmentioning

confidence: 99%

First‐principles investigation of structural, mechanical, and optoelectronic properties of Hf₂AX (A═Al, Si and X═C, N) MAX phases

Ali,

Bibi,

Younis

et al. 2023

J Am Ceram Soc.

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In this work, we have employed the first‐principles calculations to investigate the phase stability and mechanical and optoelectronic characteristics of Hf2AX (A═Al, Si and X═C, N) MAX phases. Phase stabilities of Hf2AX compounds have been evaluated by the formation enthalpy computations and phonon dispersion curves, which indicate that all studied compounds are structurally and dynamically stable. The mechanical stability has been determined by elastic stiffness constants, which confirms that the studied MAX phases are mechanically stable. The computed results for Pugh's and Poisson ratios indicate the brittle nature of Hf2AX MAX phases. It is interesting to note that Si‐based MAX phases possess high values of B/G, indicating that they are harder than Al‐based compounds. The obtained band structures and partial density of states indicate the metallic character of all Hf2AX compounds. The strong hybridization of d‐orbitals of Hf with p‐orbitals of N and the comparatively weaker hybridization of p‐orbitals (Hf) with Al/Si p‐orbitals is observed. The presence of pseudogaps near the Fermi energy level emerges due to the orbital hybridization involving Hf, Al/Si, and C/N atoms. The analysis of charge density difference maps reveals the presence of a strong covalent bond between the Hf and C/N atoms, whereas a relatively weaker covalent bond is seen between the Hf and Al/Si atoms. Furthermore, numerous optical characteristics have been investigated to account for the behavior of the Hf2AX compounds to those of impinging electromagnetic rays. The highest absorptivity is noticed within the energy range of 7.5–12.5 eV. The optical spectra in the range of 1.7 eV (IR) to 9 eV ultraviolet (UV) have been observed for the investigated MAX phases, predicting their suitability as proficient energy absorbers within the UV region. The Intriguing properties of Hf2AX compounds are anticipated to be appropriate materials for a variety of applications.

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First-principles prediction of structural, electronic and optical properties of alkali metals AM4BN3H10 hydrides

Cited by 65 publications

References 72 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

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

First‐principles investigation of structural, mechanical, and optoelectronic properties of Hf₂AX (A═Al, Si and X═C, N) MAX phases

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First-principles prediction of structural, electronic and optical properties of alkali metals AM4BN3H10 hydrides

Cited by 65 publications

References 72 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

Influence of vacancies on the optical and electronic properties of the rhombohedral In2O3 oxide

First‐principles investigation of structural, mechanical, and optoelectronic properties of Hf2AX (A═Al, Si and X═C, N) MAX phases

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Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

First‐principles investigation of structural, mechanical, and optoelectronic properties of Hf₂AX (A═Al, Si and X═C, N) MAX phases