The mechanism of elastic and electronic properties of Tungsten Silicide (5/3) with vacancy defect from the first-principles calculations

Li, Dong-Zhi; Zhang, Xudong; Chen, Jiaying; Liu, Yang; Wang, Feng

doi:10.1016/j.vacuum.2020.109192

Cited by 20 publications

(4 citation statements)

References 61 publications

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“…Therefore, it is necessary to study the structural stability of the doped system 58,59 . Here, the structural stability of the H‐doped FeS 2 is calculated by the doped formation of energy (E f ) 60‐63 :

E_{f} = E_{FeS 2}^{H} - E_{italicFeS 2} - \frac{1}{2} E_{H 2}

where

E_{FeS 2}^{H}

and E FeS 2 are the calculated total energy of the hydrogenated FeS 2 and FeS 2 . E H 2 is the total energy of hydrogen molecule (H 2 ).…”

Section: Resultsmentioning

confidence: 99%

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Pan

2021

Int J Energy Res

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Summary Although the FeS2 is a promising electrocatalyst for hydrogen storage, the electronic and optical properties of the hydrogenated FeS2 are unclear. To solve these problems, we apply the first‐principles calculations to study the hydrogenated behavior, electronic and optical properties of H‐doped FeS2. The results show that the hydrogen is easy to store in cubic FeS2 compared to the orthorhombic FeS2. The reason is that the large interstice of cubic structure can enhance the interaction between H and FeS2. The narrow band gap of FeS2 improves the electronic transfer and enhances the catalytic activity. The hydrogenated FeS2 shows the strong electronic interaction between H and FeS2. The electronic structure shows that the hydrogenated FeS2 is attributed to the formation of H‐S and H‐Fe bonds. Finally, the adsorption spectrum affirms that the hydrogenated cubic FeS2 improves the electronic jump between the occupied state and the empty state.

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E_{f} = E_{FeS 2}^{H} - E_{italicFeS 2} - \frac{1}{2} E_{H 2}

where

E_{FeS 2}^{H}

and E FeS 2 are the calculated total energy of the hydrogenated FeS 2 and FeS 2 . E H 2 is the total energy of hydrogen molecule (H 2 ).…”

Section: Resultsmentioning

confidence: 99%

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Pan

2021

Int J Energy Res

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“…Generally, the mechanical properties of an ultrahigh-temperature solid include: elastic modulus and Vickers hardness. , The elastic modulus of CrSi 2 is examined using the bulk modulus ( B ), shear modulus ( G ), and Young’s modulus ( E ) . Here, the calculation methods of elastic modulus and mechanical stability of CrSi 2 are based on those reported by Zhang and Pan. − …”

Section: Resultsmentioning

confidence: 99%

Structural Prediction and Overall Performances of CrSi₂ Disilicides: DFT Investigations

Pan

2020

ACS Sustainable Chem. Eng.

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Chromium-based silicides (Cr−Si) are broadly used in thermoelectric devices, semiconductors, ultrahigh-temperature devices, and energy-storage systems. However, the structural feature and related properties of CrSi 2 are not clear. Here, the structural, mechanical, and physical performances of CrSi 2 were studied from density functional theory investigations. Four phases: C40 (hexagonal)-CrSi 2 , C11 b (tetragonal)-CrSi 2 , C49 (orthorhombic)-CrSi 2 , and C54 (orthorhombic)-CrSi 2 are considered. In this work, two novel structures: C49 (orthorhombic)-CrSi 2 and C54 (orthorhombic)-CrSi 2 are first predicted. Especially, CrSi 2 with C11 b (tetragonal) has better stability compared to other CrSi 2 . Here, CrSi 2 with the C11 b (tetragonal) phase shows the strongest elastic modulus among all CrSi 2 . However, the Vickers hardness of CrSi 2 with the C49 (orthorhombic) phase is 34.9 GPa. Furthermore, the band gap of CrSi 2 with the C40 (hexagonal) phase and the C54 (orthorhombic) phase is 0.392 and 0.040 eV, respectively, indicating that they are semiconductor materials. Finally, the ultrahightemperature thermodynamic properties of CrSi 2 disilicides are determined from the lattice vibrations of Si and Si−Cr bonds.

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“…Naturally, the overall properties of a semiconductor are markedly influenced by the defect. [30][31][32][33][34] To solve the problem, a new path is that the vacancy induced charge carrier trap improves electronic interaction at Fermi level (E F ). [35][36][37] Although the vacancy charge defects in monolayer GaN have been studied, 38,39 the influence of vacancies on the electronic and optical properties of the bulk cubic GaN is entirely unknown.…”

Section: Introductionmentioning

confidence: 99%

“…Although the cubic GaN has been reported, 29 the structural, electronic and optical properties of the bulk cubic GaN have not well understood. Naturally, the overall properties of a semiconductor are markedly influenced by the defect 30‐34 . To solve the problem, a new path is that the vacancy induced charge carrier trap improves electronic interaction at Fermi level ( E F ) 35‐37 .…”

Section: Introductionmentioning

confidence: 99%

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

Pan¹

2021

Intl J of Energy Research

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Gallium nitride (GaN) is a promising semiconductor material for the application of the high power electronic, optoelectronic, laser diodes, etc. The previous works have been focused on the electronic and optical properties of the monolayer GaN. However, the structural, electronic and optical properties of the bulk GaN are unclear. In particular, the role of N-vacancy on the electronic and optical properties of the bulk GaN is unknown. In this work, we apply first-principles calculations to study the influence of N-vacancy on the structural, electronic and optical properties of the bulk GaN. Three bulk GaN: hexagonal (P63/mc), cubic (F-43m) and cubic (Fm-3m) are considered. The result shows that the N-vacancy is thermodynamic stability in bulk GaN. The thermodynamic stability of the GaN with the N-vacancy is demonstrated by the change of Ga N bond. Three GaN show the semiconductor feature because of the role of N-2p state. The calculated band gap of GaN with the P63mc, F-43m and Fm-3m is 1.651, 1.489 and 0.450 eV. However, the N-vacancy enhances the electronic jump of GaN because the N-vacancy induces the move of the position of Fermi level to the region of the conduction band. The metallic behavior of GaN with the N-vacancy is demonstrated by the dielectric function diagram. In particular, the N-vacancy gives rise to the visible light region optical adsorption compared to the corresponding bulk GaN.

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The mechanism of elastic and electronic properties of Tungsten Silicide (5/3) with vacancy defect from the first-principles calculations

Cited by 20 publications

References 61 publications

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Structural Prediction and Overall Performances of CrSi₂ Disilicides: DFT Investigations

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

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The mechanism of elastic and electronic properties of Tungsten Silicide (5/3) with vacancy defect from the first-principles calculations

Cited by 20 publications

References 61 publications

First‐principles investigation of electronic and optical properties of H‐doped FeS 2

First‐principles investigation of electronic and optical properties of H‐doped FeS 2

Structural Prediction and Overall Performances of CrSi2 Disilicides: DFT Investigations

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

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Product

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First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Structural Prediction and Overall Performances of CrSi₂ Disilicides: DFT Investigations