First-principles study of the effects of interstitial H and point vacancies on the photocatalytic performance of Be/Mg/Ca-doped GaN

Yin, Xiang; Hou, Qingyu; Chen, Hao

doi:10.1016/j.vacuum.2021.110119

Cited by 18 publications

(2 citation statements)

References 36 publications

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“…[14] In contrast, the interaction between H i and Mg and the stable structure of Mg-H complex defects were also investigated. [9,[15][16][17] Though there are studies on Mg-O and Mg-H complex defect formation in bulk III-nitride semiconductors, the interactions among three elements, O N , H i , and Mg, in subsurface layers have not been investigated. In this article, we discuss why the residual O concentration in GaN and AlN increases with Mg concentration in the case of light doping from a theoretical point of view.…”

Section: Introductionmentioning

confidence: 99%

DFT Modeling of Unintentional Oxygen Incorporation Enhanced by Magnesium in GaN(0001) and AlN(0001) Growth Surfaces during Metal‐Organic Vapor‐Phase Epitaxy

Kusaba

Kurniawan

Kempisty

et al. 2022

Physica Status Solidi (b)

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Understanding the physics of unintentional doping and defect formation during epitaxial growth of III‐nitride semiconductors is crucial to develop optical and electronic devices. Herein, the impact of magnesium doping on unintentional oxygen incorporation into GaN and AlN during metal‐organic vapor‐phase epitaxy is investigated by first‐principles calculations. It is found that the presence of Mg substituting group‐III atoms (Ga or Al) in subsurface layers energetically promotes unintentional oxygen incorporation. The calculation results also suggest that even when Mg + H complex defects exist in subsurface layers, they promote unintentional oxygen incorporation in a similar manner. The mechanism of unintentional oxygen incorporation enhanced by magnesium doping and complex defect structures is discussed in terms of charge neutrality or electron‐counting model in the growth surface.

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Section: Introductionmentioning

confidence: 99%

DFT Modeling of Unintentional Oxygen Incorporation Enhanced by Magnesium in GaN(0001) and AlN(0001) Growth Surfaces during Metal‐Organic Vapor‐Phase Epitaxy

Kusaba

Kurniawan

Kempisty

et al. 2022

Physica Status Solidi (b)

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“…22) Next, we investigated the influence of metal atom impurities that compensate the influence of the V Ga . By substituting a Ga atom with a metal atom among divalent metals (Mg, [23][24][25] Ni, 26,27) and Zn 28,29) ) and tetravalent metals (Si, Ge, and Sn), [30][31][32][33][34] a substitutional defect is formed. Complex defects consisting of the metal atom and O N were also investigated.…”

Section: Introductionmentioning

confidence: 99%

Influence of oxygen-related defects on the electronic structure of GaN

Ohata¹,

Kawamura²,

Akiyama³

et al. 2022

Jpn. J. Appl. Phys.

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Perfect GaN is a colorless, transparent crystal. However, because of intentional and unintentional impurities, GaN crystals have colors and lose some transparency. O impurities are generally considered to be the origin of the coloration. In this paper, electronic structures of GaN that include O-related point and complex defects were analyzed using first-principles calculations to investigate their influence on the optical properties of GaN. It is found that the defect levels due to native point defects of Ga and N vacancies were compensated by O and H impurities, as well as divalent (Mg and Zn) and tetravalent (Si, Ge, and Sn) metal impurities.

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Effect of different valence states point defects on carrier activity and lifetime and photocatalytic properties of GaN:Be/Mg/Ca system

et al. 2022

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First-principles study of the effects of interstitial H and point vacancies on the photocatalytic performance of Be/Mg/Ca-doped GaN

Cited by 18 publications

References 36 publications

DFT Modeling of Unintentional Oxygen Incorporation Enhanced by Magnesium in GaN(0001) and AlN(0001) Growth Surfaces during Metal‐Organic Vapor‐Phase Epitaxy

DFT Modeling of Unintentional Oxygen Incorporation Enhanced by Magnesium in GaN(0001) and AlN(0001) Growth Surfaces during Metal‐Organic Vapor‐Phase Epitaxy

Influence of oxygen-related defects on the electronic structure of GaN

Effect of different valence states point defects on carrier activity and lifetime and photocatalytic properties of GaN:Be/Mg/Ca system

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