Hydrogen Passivation in Semiconductors

Stavola, Michael

doi:10.12693/aphyspola.82.585

Cited by 12 publications

(3 citation statements)

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“…At the N/Si-edge, hydrogen binds strongly with E adH value of −3.3 eV. It has already been reported that the Si-p state, being the electron acceptor, is the possible lowest energy site for H passivation . The optimized structure of Si 2 BN saturated with one H atom (Si 2 BN-1H), and the corresponding SPDOS plot are presented in Figure a,b.…”

Section: Results and Discussionmentioning

confidence: 97%

“…It has already been reported that the Si-p state, being the electron acceptor, is the possible lowest energy site for H passivation. 54 The optimized structure of Si 2 BN saturated with one H atom (Si 2 BN-1H), and the corresponding SPDOS plot are presented in Figure 5a,b. In the optimized structure, the H atom prefers to be mostly at the Si-N bridge site.…”

Section: Resultsmentioning

confidence: 99%

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Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

et al. 2021

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Efficient energy storage devices like rechargeable batteries have a vital role in the modern society to cater for an ever-increasing demand of energy. In this context, magnesium-ion batteries (MIBs) have emerged as high-capacity energy storage systems. However, the progress in this area is hindered due to the lack of suitable anode materials for efficient Mg2+ ion storage and diffusion. In this study, using state-of-the-art density functional theory (DFT) simulations, we have systematically investigated novel one-dimensional Si2BN nanoribbons as anode materials for MIBs applications. Our calculations confirm the structural stability and metallic character of pristine (Si2BN) and hydrogen functionalized (Si2BN-H) nanoribbons upon Mg adsorptions. We find Mg adsorption energies in the ranges of −1.2 to −1.8 (−1.8 to −2.0) eV for 25% (20%) coverages in Si2BN (Si2BN-H), respectively, which are strong enough to mitigate the Mg aggregation. Maximum specific capacities of 661.865 (550.421) mAh g–1 and open-circuit voltages of 0.7–1.1 (0.6–0.8) V are found for Si2BN (Si2BN-H), respectively. Diffusion barrier calculations based on nudge elastic band (NEB) methods reveal a relatively low barrier of 0.14 eV, which guarantees a robust diffusion of Mg ions and faster charge/discharge capability of Si2BN nanoribbons. These intriguing features confirm the potential of functional Si2BN nanoribbons as promising anode materials for MIBs.

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Section: Results and Discussionmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 99%

Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

et al. 2021

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“…The result can be explained as follows. Hydrogen induced passivation of B acceptors in Ge cores during post-annealing at 100°C, that is the formation of B-H complex [20], causes weakening the PL intensity which was enhanced with B-doping in as-prepared sample. And, at temperatures of 200°C and over, thermal dissociation of the B-H complex is promoted and results in recovery of the B-doping effect on the PL intensity accompanied with dangling-bond defect passivation.…”

Section: Resultsmentioning

confidence: 99%

(Invited) Impact of Boron Doping and H₂Annealing on Light Emission from Ge/Si Core-Shell Quantum Dots

Miyazaki¹,

Makihara²

2021

ECS Trans.

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We have fabricated Si-QDs with boron-doped Ge core with an areal density as high as ~10 11 cm -2 on ultrathin SiO 2 and characterized their room temperature photoluminescence (PL) properties. With B doping to the Ge core, stable PL observed in the energy range of 0.62 -0.85 eV was increased by a factor of ~1.5. Note that a new relatively-narrow component peaked at ~0.64 eV emerges in addition to four components derived from the spectral deconvolution of the PL spectrum of undoped QDs and is attributable to radiative recombination between the first quantized state in the conduction band of the Si clad and the B-acceptor level in the Ge core. With H 2 post-anneal at 100°C, the integrated PL intensity of the B-doped QDs was reduced by ~35% and the 0.64 eV component disappeared. With increasing H 2 post-anneal temperature up to 350°C, the PL intensity was increased to ~1.4 times the initial intensity before post-annealing, and the 0.64 eV component was recovered. The observed PL changes with post-anneal are attributable to hydrogen-induced passivation of B acceptors at 100°C and thermal dissociation of B-H complex at higher temperatures up to 350°C accompanied with hydrogen passivation of residual dangling bond defects as seen in the undoped case.

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Amorphous Semiconductors

Winnacker

2022

The Physics Behind Semiconductor Technology

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Hydrogen Passivation in Semiconductors

Cited by 12 publications

References 73 publications

Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

(Invited) Impact of Boron Doping and H₂Annealing on Light Emission from Ge/Si Core-Shell Quantum Dots

Amorphous Semiconductors

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Hydrogen Passivation in Semiconductors

Cited by 12 publications

References 73 publications

Exploring the Full Potential of Functional Si2BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

Exploring the Full Potential of Functional Si2BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

(Invited) Impact of Boron Doping and H2 Annealing on Light Emission from Ge/Si Core-Shell Quantum Dots

Amorphous Semiconductors

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Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

(Invited) Impact of Boron Doping and H₂Annealing on Light Emission from Ge/Si Core-Shell Quantum Dots