First-principles investigation of the effect of noble metals on the electronic and optical properties of GaN nitride

Pan, Yong

doi:10.1016/j.mssp.2022.107051

Cited by 33 publications

(4 citation statements)

References 68 publications

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“…To study the influence of vacancy on the optical and electronic properties, the optical properties of the rhombohedral In 2 O 3 with In‐vacancy (V ‐In ) and O‐vacancy (V ‐O ) are analyzed. Here, we study two important optical parameters: energy loss functional and adsorption coefficient 58–62 . The optical properties of the rhombohedral In 2 O 3 with In‐vacancy (V ‐In ) and O‐vacancy (V ‐O ) are calculated with electronic transition, which is given by 63 :

\begin{equation}\varepsilon (\omega ) = {\varepsilon }_1(\omega ) + i{\varepsilon }_2(\omega ).\end{equation}

…”

Section: Resultsmentioning

confidence: 99%

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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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\begin{equation}\varepsilon (\omega ) = {\varepsilon }_1(\omega ) + i{\varepsilon }_2(\omega ).\end{equation}

…”

Section: Resultsmentioning

confidence: 99%

“…Here, we study two important optical parameters: energy loss functional and adsorption coefficient. [58][59][60][61][62] The optical properties of the rhombohedral In 2 O 3 with In-vacancy (V -In ) and O-vacancy (V -O ) are calculated with electronic transition, which is given by 63 :…”

Section: Optical Propertiesmentioning

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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“…The Molecular mechanic’s algorithm is frequently employed to investigate very large carbon-based materials because of the efficiency in predicting the binding and delivery mechanism. Density-functional calculations are verified to be effective and have an accurate strategy to reveal the geometric structures [ 40 , 41 ] and electronic properties of various nanomaterials [ 42 , 43 , 44 , 45 ]. The B3LYP exchange-correlation function consists of Fock’s exact exchange and Beck’s three-parameter nonlocal exchange function, along with the nonlocal correlation function developed by Lee et al [ 46 ].…”

Section: Methodsmentioning

confidence: 99%

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Song

Shao

et al. 2023

Molecules

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The C-C bond lengths of the linear magnetic neutral CnSb, CnSb+ cations and CnSb− anions are within 1.255–1.336 Å, which is typical for cumulene structures with moderately strong double-bonds. In this report, we found that the adiabatic ionization energy (IE) of CnSb decreased with n. When comparing the IE~n relationship of CnSb with that of pure Cn, we found that the latter exhibited a stair-step pattern (n ≥ 6), but the IE~n relationship of CnSb chains took the shape of a flat curve. The IEs of CnSb were lower than those of corresponding pure carbon chains. Different from pure carbon chains, the adiabatic electron affinity of CnSb does not exhibit a parity effect. There is an even-odd alternation for the incremental binding energies of the open chain CnSb (for n = 1–16) and CnSb+ (n = 1–10, when n > 10, the incremental binding energies of odd (n) chain of CnSb+ are larger than adjacent clusters). The difference in the incremental binding energies between the even and odd chains of both CnSb and pure Cn diminishes with the increase in n. The incremental binding energies for CnSb- anions do not exhibit a parity effect. For carbon chain clusters, the most favorable binding site of atomic antimony is the terminal carbon of the carbon cluster because the terminal carbon with a large spin density bonds in an unsaturated way. The C-Sb bond is a double bond with Wiberg bond index (WBI) between 1.41 and 2.13, which is obviously stronger for a carbon chain cluster with odd-number carbon atoms. The WBI of all C-C bonds was determined to be between 1.63 and 2.01, indicating the cumulene character of the carbon chain. Generally, the alteration of WBI and, in particular, the carbon chain cluster is consistent with the bond length alteration. However, the shorter C-C distance did not indicate a larger WBI. Rather than relying on the empirical comparison of bond distance, the WBI is a meaningful quantitative indicator for predicting the bonding strength in the carbon chain.

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“…A significant amount of literature data on the structural properties of this important class of compounds has been published. [11][12][13][14][15][16][17][18][19][20][21] However, very little information about the electronic properties of these compounds is available. Lalancette et al investigated the lattice energies and thermochemistry of hexachloromolybdates K 2 MoCl 6 and Rb 2 MoCl 6 .…”

Section: Introductionmentioning

confidence: 99%

Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

et al. 2023

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Using density functional theory-based first-principles simulations, detailed physical properties of the tetragonal phase alkali metal halide Rb2NbCl6 under pressure were explored for the first time. The structural, mechanical, and thermodynamic stability were confirmed by the Born stability requirements and the negative values for the formation energy. The analysis of Pugh’s and Poisson’s ratios and Cauchy’s pressure reveals that Rb2NbCl6 is ductile under the pressures in consideration. As the applied pressure rises, the elastic moduli show a rising trend, which indicates that Rb2NbCl6 stiffens up. According to several anisotropy indices, the compound is noticeably anisotropic both in ambient and under pressure. The machinability index suggests that the material under study is highly machinable. Several mechanical features of Rb2NbCl6 are analyzed according to the results of elastic constants and adequately explained. Since the melting temperature rises with applied pressure, Rb2NbCl6 is more suitable for high-temperature applications. The computed total density of states (TDOS) at 0 GPa pressure at EF is ∼5.07 states/eV/f.u., and applied pressure has a negligible effect on the value of DOS. The study of electronic properties provides significant support for interpreting the optical function. As the applied pressure rises, the reflectivity and absorption spectra shift to higher energy regions. High-reflectivity spectra suggest that the material would be an excellent choice for coatings that lower solar heating. The authors of this study expect that the fascinating findings of this investigation will give researchers and engineers a helpful foundation.

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First-principles investigation of the effect of noble metals on the electronic and optical properties of GaN nitride

Cited by 33 publications

References 68 publications

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

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

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

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First-principles investigation of the effect of noble metals on the electronic and optical properties of GaN nitride

Cited by 33 publications

References 68 publications

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

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

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

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Product

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

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