Nitrogen-electronegativity-induced bowing character in ternary zincblende Ga1−xInxN alloys

Tit, Nacir

doi:10.1016/j.jallcom.2010.05.049

Cited by 10 publications

(5 citation statements)

References 55 publications

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“…Larger VBO yields confinements of both hole and electron and thus yields larger band‐gap energy. For the same well thickness, E g decreases with the increase of indium content in the well as a result of the bowing character of the GaInN alloy 13. Furthermore, in all panels of Fig.…”

Section: Resultsmentioning

confidence: 64%

“…Figure 4 displays the TB results of E g versus indium content, x , for two SQWs: N w = 1 ML and N w = 2 MLs, shown in full circles and full squares, respectively. Furthermore, based on the idea of existence of Stokes shift in the Ga 1 − x In x N ternary alloys, which can reach even an energy difference of about Δ E ≈ 200 meV in case of a single crystal alloy with x = 0.5 13, then we have accounted such effect by including error bars into the bowing parameters. Meanwhile, one should make sure to exclude any anti‐bowing effects.…”

Section: Resultsmentioning

confidence: 99%

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Evidence for fractional filling in ultrathin GaInN/GaN multiple‐quantum wells

Tit

2012

Physica Status Solidi (a)

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The (Ga1 − xInxN)Nw/GaN single‐ and multiple‐quantum wells (SQWs, MQWs) are theoretically investigated using the sp3s* tight‐binding (TB) method, with inclusion of spin–orbit coupling. Because of the huge mismatch in both the lattice constant and the energy gap between the constituent materials, two trends are shown to clearly put on display: (i) the existence of two types of confinement characters inside the deep wells of GaInN. The bound states at the bottom of the well are found to be singlets and to follow the power‐law quantum confinement (QC) character, similar to the case of a single particle in a quantum box. Whereas the bound states at the top of the well follow the exponential localization as being relatively weaker in their QC characters. (ii) In the limit of ultrathin quantum wells (QWs), the indium content is found to be restricted to remain low if coherent growth is aimed. This restriction is found to be natural as a compromise to maintain the growth free of misfit dislocations. For instance, in case of 1‐ML thick QWs, the indium content is found to be as low as ranging in the interval 0.15 < x < 0.25. Such restriction is corroborated by recent experimental evidence. The favorable modeling of our theoretical results to recent photoluminescence data further support our claims.

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Section: Resultsmentioning

confidence: 64%

Section: Resultsmentioning

confidence: 99%

Evidence for fractional filling in ultrathin GaInN/GaN multiple‐quantum wells

Tit

2012

Physica Status Solidi (a)

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“…This method provides a qualitative explanation of most of the features in the band gap bowing of an alloy. [9]. The Vegard's law has been assumed for the calculation of the lattice constant [10].…”

Section: Calculation Methodsmentioning

confidence: 99%

First-principles study on stability, energy gaps, optical phonon and related parameters of In1−x−yAlxGayAs alloys

Ghebouli

Choutri

Bouarissa

et al. 2012

Journal of Solid State Chemistry

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“…Generally, electronic structure (or surface states) can be controlled by the bonding property, element electronegativity or density of free electron. Therefore, in this study, two elements with obviously different atomic properties are selected for the doping strategy, in which N atom possesses extremely high electronegativity (3.04, Pauling's scale), which could substitute C (electronegativity: 2.55) atom in MoC and reshape the band structure, [30][31][32][33] whereas, Pt atom with highly dislocated outer layer electron (delocalized 6sp-or 5d-orbitals) could replace the Mo atom, for dislocation of surface band structure and bringing in the surface state near E F . We name this electronic structure tuning method free electron-electronegativity coupling effect.…”

Section: Band Structure Prediction and Catalyst Structure Investigationmentioning

confidence: 99%

Synergistically Tuning Surface States of Hierarchical MoC by Pt‐N Dual‐Doping Engineering for Optimizing Hydrogen Evolution Activity

Chen

et al. 2023

Small Methods

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Catalytic performance can be greatly enhanced by rational modulation of the surface state. In this study, reasonable adjustment of the surface states around the Fermi level (EF) of molybdenum carbide (MoC) (α phase) via a Pt‐N dual‐doping process to fabricate an electrocatalyst named as Pt‐N‐MoC is performed to promote hydrogen evolution reaction (HER) performance over the MoC surface. Systematically experimental and theoretical analyses demonstrate that the synergistic tuning of Pt and N can cause the delocalization of surface states, with an increase in the density of surface states near the EF. This is beneficial for accumulating and transferring electrons between the catalyst surface and adsorbent, resulting in a positively linear correlation between the density of surface states near the EF and the HER activity. Moreover, the catalytic performance is further enhanced by artificially fabricating a Pt‐N‐MoC catalyst that has a unique hierarchical structure composed of MoC nanoparticles (0D), nanosheets (2D), and microrods (3D). As expected, the obtained Pt‐N‐MoC electrocatalyst exhibits superb HER activity with an extremely low overpotential of 39 mV@10 mA cm−2 as well as superb stability (over 24 d) in an alkaline solution. This work highlights a novel strategy to develop efficient electrocatalysts via adjusting their surface states.

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Nitrogen-electronegativity-induced bowing character in ternary zincblende Ga1−xInxN alloys

Cited by 10 publications

References 55 publications

Evidence for fractional filling in ultrathin GaInN/GaN multiple‐quantum wells

Evidence for fractional filling in ultrathin GaInN/GaN multiple‐quantum wells

First-principles study on stability, energy gaps, optical phonon and related parameters of In1−x−yAlxGayAs alloys

Synergistically Tuning Surface States of Hierarchical MoC by Pt‐N Dual‐Doping Engineering for Optimizing Hydrogen Evolution Activity

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