Surprising stability of neutral interstitial hydrogen in diamond and cubic BN

Lyons, John L.; Walle, Chris G. Van de

doi:10.1088/0953-8984/28/6/06lt01

Cited by 9 publications

(7 citation statements)

References 39 publications

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“…21 We surprisingly find that the neutral charge state is also stable in BAs. This unusual result, also observed for interstitial hydrogen in diamond and boron nitride, 22 We subsequently investigate the possibility of n-type doping of BAs with Se, Te, Si, and Ge dopants.…”

mentioning

confidence: 59%

Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

Chae

Mengle

Heron

et al. 2018

Applied Physics Letters

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We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects such as V B , B As , B i -V B complexes, and antisite pairs are the dominant intrinsic defects. Native BAs is expected to exhibit p-type conduction due to the acceptor-type characteristics of V B and B As . Among the common impurities we explored, we found that C substitutional defects and H interstitials have relatively low formation energies and are likely to contribute free holes. Interstitial hydrogen is surprisingly also found to be stable in the neutral charge state. Be B , Si As and Ge As are predicted to be excellent shallow acceptors with low ionization energy (< 0.03 eV) and negligible compensation by other point defects considered here. On the other hand, donors such as Se As , Te As Si B , and Ge B have a relatively large ionization energy (~0.15 eV) and are likely to be passivated by native defects such as B As and V B , as well as C As , H i , and H B . The hole and electron doping asymmetry originates from the heavy effective mass of the conduction band due to its boron orbital character, as well as from boron-related intrinsic defects that compensate donors.

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mentioning

confidence: 59%

Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

Chae

Mengle

Heron

et al. 2018

Applied Physics Letters

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“…The hydrogen incorporation rate into the lattice is partially dependent upon the diamond growth recipe (Tang, Neves, and Fernandes, 2004), and further investigation into the hydrogen quantity incorporated and methods to mitigate hydrogen incorporation is warranted. Hydrogen-related defects may influence the NV charge state (Hauf et al, 2011;Lyons and de Walle, 2016). Additionally, at high enough concentrations, the nuclear spin of hydrogen may result in non-negligible dephasing or decoherence.…”

Section: Diamond Defectmentioning

confidence: 99%

Sensitivity optimization for NV-diamond magnetometry

et al. 2020

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Solid-state spin systems including nitrogen-vacancy (NV) centers in diamond constitute an increasingly favored quantum sensing platform. However, present NV ensemble devices exhibit sensitivities orders of magnitude away from theoretical limits. The sensitivity shortfall both handicaps existing implementations and curtails the envisioned application space. This review analyzes present and proposed approaches to enhance the sensitivity of broadband ensemble-NV-diamond magnetometers. Improvements to the spin dephasing time, the readout fidelity, and the host diamond material properties are identified as the most promising avenues and are investigated extensively. This analysis of sensitivity optimization establishes a foundation to stimulate development of new techniques for enhancing solid-state sensor performance.

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“…In particular, we focus on the density of defect states and charge at the interface for different interface configurations. Since it is well known that hydrogen (H) plays an essential role in the passivation of undesirable surface and interface states, we investigate the effect of H addition to the heterojunction on the electronic structure and interface state density distribution within the band gap for abrupt interfaces and compare the results with different types of intermixed interfaces.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of GaP/Si(001) heterojunctions and the role of hydrogen passivation

Meidanshahi¹,

Zhang²,

Zou³

et al. 2019

Progress in Photovoltaics

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Epitaxially grown single crystal GaP on Si is of considerable interest due to being nearly lattice matched to Si, making it attractive for III‐V/Si solar cells. GaP has been used as a buffer layer for III‐V/Si solar cells and also in selective contact Si solar cells. The performance and functionality of such devices are strongly influenced by the presence of localized states at the GaP/Si interface. Here, we examine the electronic structure of GaP/Si(001) heterojunctions and the effect of hydrogen (H) passivation at the interface, in contrast to interface mixing, through density functional theory calculations. Our calculations show that due to the heterovalent mismatch nature of the GaP/Si interface, there is a high density of localized states at the abrupt GaP/Si interface due to the excess charge associated with heterovalent bonding, as reported elsewhere. We find that the addition of H leads to additional bonding at the interface, which mitigates the charge imbalance, and greatly reduces the density of localized states, leading to a nearly ideal heterojunction. A similar result is found with a completely intermixed interface (alternating cation and anion bonding) in terms of low interface state density. However, when the intermixing occurs through single‐layer or double‐layer terraces, the benefits of intermixing are lost and the interface state density reverts more to the abrupt interface case.

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Surprising stability of neutral interstitial hydrogen in diamond and cubic BN

Cited by 9 publications

References 39 publications

Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

Sensitivity optimization for NV-diamond magnetometry

Electronic structure of GaP/Si(001) heterojunctions and the role of hydrogen passivation

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