Investigation of defect creation in GaP/Si(0 0 1) epitaxial structures

Zhang, Chaomin; Boley, Allison; Faleev, N. N.; Smith, David J.; Honsberg, Christiana B.

doi:10.1016/j.jcrysgro.2018.09.020

Cited by 15 publications

(1 citation statement)

References 32 publications

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“…Although it has been experimentally demonstrated that the GaP/Si(001) interface is typically sharp (with a maximum interface region extension over one monolayer), it has been shown that the intermixed or terraced GaP/Si(100) interfaces atomic configurations are thermodynamically more favorable than the atomically abrupt one. Therefore, we performed the same calculations on intermixed (compensated) and terraced interfaces in order to compare the EDOS of the abrupt and hydrogenated structures with those of compensated and terraced interfaces.…”

Section: Resultsmentioning

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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Section: Resultsmentioning

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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View full text Add to dashboard Cite

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THz behavior originates from different arrangements of coalescent GaN nanorods grown on Si (111) and Si (100) substrates

Park

Min

Subedi

et al. 2020

Applied Surface Science

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Interfacial intermixing and anti-phase boundaries in GaP/Si(0 0 1) heterostructures

Boley

Luna

Zhang

et al. 2021

Journal of Crystal Growth

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Investigation of defect creation in GaP/Si(0 0 1) epitaxial structures

Cited by 15 publications

References 32 publications

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

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

THz behavior originates from different arrangements of coalescent GaN nanorods grown on Si (111) and Si (100) substrates

Interfacial intermixing and anti-phase boundaries in GaP/Si(0 0 1) heterostructures

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Investigation of defect creation in GaP/Si(0 0 1) epitaxial structures

Cited by 15 publications

References 32 publications

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

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

THz behavior originates from different arrangements of coalescent GaN nanorods grown on Si (111) and Si (100) substrates

Interfacial intermixing and anti-phase boundaries in GaP/Si(0 0 1) heterostructures

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Investigation of defect creation in GaP/Si(0 0 1) epitaxial structures