"Wrong" Bond Interactions at Inversion Domain Boundaries in GaAs

Lambrecht, Walter R. L.; Amador, Carlos; Segall, B.

doi:10.1103/physrevlett.68.1363

Cited by 22 publications

(25 citation statements)

References 18 publications

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“…[17] proposed a more elaborate model for calculating the formation enthalpies in heterovalent superlattices, which was later adopted and extended by Vanderbilt and Lee [16] and Lambrecht et al . [18] to APB’s in heterovalent semiconductors. In addition to the wrong bond contribution to the APB formation energy, this model includes effects associated with the charge transfer that takes place between III-III and V-V bonds.…”

Section: Introductionmentioning

confidence: 99%

“…Conversely, compensation in non-stoichiometric APB’s, such as {111}, involves the inter -plane charge transfer, which produces a potential drop across the antiphase domain. The potential drop hinders the charge transfer for distant non-stoichiometric APB’s, since the magnitude of the potential drop is limited by the band gap [16–18], which leads to a higher formation energy. The latter result agrees with the first-principle calculations [16].…”

Section: Introductionmentioning

confidence: 99%

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Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study

Rubel

Baranovskiǐ

2009

IJMS

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Electronic and structural properties of antiphase boundaries in group III-V semiconductor compounds have been receiving increased attention due to the potential to integration of optically-active III-V heterostructures on silicon or germanium substrates. The formation energies of {110}, {111}, {112}, and {113} antiphase boundaries in GaAs and GaP were studied theoretically using a full-potential linearized augmented plane-wave density-functional approach. Results of the study reveal that the stoichiometric {110} boundaries are the most energetically favorable in both compounds. The specific formation energy γ of the remaining antiphase boundaries increases in the order of γ{113} ≈ γ{112} < γ{111}, which suggests {113} and {112} as possible planes for faceting and annihilation of antiphase boundaries in GaAs and GaP.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study

Rubel

Baranovskiǐ

2009

IJMS

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“…This atomic bond arrangement ensures the low formation energy of the APB described as type-I, where the number of alternative homobonds is conserved and the chemical composition at the boundary is stoichiometric. 12 Figure 3 shows the analysis of defects formed in the alternating domains of the OP-GaAs structure. Using SAD pattern from such a defect the extra diffraction spots can be noticed (see the inset).…”

mentioning

confidence: 99%

“…In the zincblende structure, the crystal polarity along the [111] growth direction is determined by a single dangling bond pointing this direction. 12,13 Different experimental techniques can be used to determine growth polarity. The most popular is the etching technique, however the spatial resolution of this technique is rather low.…”

mentioning

confidence: 99%

Direct atomic imaging of antiphase boundaries and orthotwins in orientation-patterned GaAs

Reis

Ophus

Jiménez

et al. 2013

Applied Physics Letters

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We use transmission electron microscopy to study orientation-patterned GaAs layers very attractive for applications in terahertz and infrared frequency conversion devices. We observe regularly distributed inversion domains separated by inversion boundaries, together with undesirable microtwin defects originating at these boundaries. Atomic resolution aberration-corrected scanning transmission electron microscopy allowed us to resolve the GaAs dumbbells leading to a direct determination of the growth polarity of particular domains and determination of the alternating Ga-Ga and As-As bonds at the {110}-type antiphase boundary planes. We also determined observed microtwins as rotation twins called orthotwins, the defect that can cause optical losses.

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“…IDBs can be polar or nonpolar, containing only one or both types of wrong bonds, respectively. Theoretical studies of III-V/II-VI superlattices have shown that, due to compensation between close lying donor and acceptor bonds, nonpolar IDBs are the more stable ones (and often even a reconstruction occurs to annihilate the wrong bonds), while abrupt polar interfaces are usually unstable [5]. In SiC, the octet sum of valences remains even in case of wrong bonds, and the mismatch between the Si-Si and C-C bond lengths causes substantial strain in nonpolar IDBs.…”

mentioning

confidence: 99%

Strain-Free Polarization Superlattice in Silicon Carbide: A Theoretical Investigation

et al. 2006

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A strain-free superlattice of inversion domains along the hexagonal axis of SiC is investigated by theoretical calculations. The induced polarization causes a zigzag shape in the band edges, leading to spatial separation of photoexcited carriers and to an effective band gap narrowing tunable over a wide range by the geometry and on a smaller scale by the intensity of the excitation. Calculations on the SiC surface indicate that preparation of such a superlattice might be possible in atomic layer epitaxy with properly chosen sources and temperatures.

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"Wrong" Bond Interactions at Inversion Domain Boundaries in GaAs

Cited by 22 publications

References 18 publications

Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study

Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study

Direct atomic imaging of antiphase boundaries and orthotwins in orientation-patterned GaAs

Strain-Free Polarization Superlattice in Silicon Carbide: A Theoretical Investigation

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