GaP heteroepitaxy on Si(001): Correlation of Si-surface structure, GaP growth conditions, and Si-III/V interface structure

Beyer, Andreas; Ohlmann, Jens; Liebich, S.; Heim, Heidianne; Witte, Gregor; Stolz, W.; Volz, Kerstin

doi:10.1063/1.4706573

Cited by 91 publications

(73 citation statements)

References 27 publications

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“…First, we will assume the abrupt interface, which is also discussed by Beyer et al [20]. While this configuration is not the energetically most favored one, growth in MOVPE, however, takes place under highly nonequilibrium conditions and even energetically less favored states may result and be "frozen" in the following process (cf.…”

Section: B Experimentally Observed Gap/si(100) Interface Structuresmentioning

confidence: 97%

“…Recently, the atomic structure o f the GaP/Si(100) interface was investigated ex situ by transmission electron microscopy (TEM) and simplified abrupt interface structure models with either Si-Ga or Si-P interface bonds were proposed [20]. According to these models, Si-Ga bonds were formed during a pulsed nucleation starting with the P precursor at around 400 °C, while Si-P bonds were formed at elevated temperatures for the very first pulse.…”

Section: Or Pec Diodes By Metal-organic Vapor Phase Epitaxy (Movpe)mentioning

confidence: 99%

“…1 and 2, we observed the cases A -> B and B -> A (Table I) in our experiments. Following an idealized abrupt interface model [20], Figs. 3(a) and 3(b) show that our experiments suggest Si-P interfaces both for Si-A and Si-B.…”

Section: B Experimentally Observed Gap/si(100) Interface Structuresmentioning

confidence: 99%

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Atomic scale analysis of the GaP/Si(100) heterointerface byin situreflection anisotropy spectroscopy andab initiodensity functional theory

et al. 2014

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A microscopic understanding of the formation of polar-on-nonpolar interfaces is a prerequisite for welldefined heteroepitaxial preparation of III-V compounds on (100) silicon for next-generation high-performance devices. Energetically and kinetically driven Si(100) step formations result in majority domains of monohydrideterminated Si dimers oriented either parallel or perpendicular to the step edges. Here, the intentional variation of the Si(100) surface reconstruction controls the sublattice orientation of the heteroepitaxial GaP film, as observed by in situ reflection anisotropy spectroscopy (RAS) in chemical vapor ambient and confirmed by benchmarking to surface science analytics in ultrahigh vacuum. Ab initio density functional calculations of both abrupt and compensated interfaces are carried out. For P-rich chemical potentials at abrupt interfaces, Si-P bonds are energetically favored over Si-Ga bonds, in agreement with in situ RAS experiments. The energetically most favorable interface is compensated with an intermixed interfacial layer. In situ RAS reveals that the GaP sublattice orientation depends on the P chemical potential during nucleation, which agrees with a kinetically limited formation of abrupt interfaces.

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Section: B Experimentally Observed Gap/si(100) Interface Structuresmentioning

confidence: 97%

Section: Or Pec Diodes By Metal-organic Vapor Phase Epitaxy (Movpe)mentioning

confidence: 99%

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Atomic scale analysis of the GaP/Si(100) heterointerface byin situreflection anisotropy spectroscopy andab initiodensity functional theory

et al. 2014

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“…It may also explain the Si−Ga bonds suggested recently. 17 We believe that the Si surface preparation step after Si buffer growth is decisive here for the amount of residuals found on the surface. Annealing at 730°C in 950 mbar H 2 after thermal deoxidation at 1000°C is crucial for single-domain, A-type surface preparation of Si(100) 2°.…”

mentioning

confidence: 99%

Formation of GaP/Si(100) Heterointerfaces in the Presence of Inherent Reactor Residuals

Supplie

May

Höhn

et al. 2015

ACS Appl. Mater. Interfaces

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Adequate silicon preparation is a prerequisite for defect-free III-V growth on Si. We transfer the silicon processing from clean to GaP containing metalorganic vapor phase epitaxy reactors, where we monitor the entire process in situ with reflection anisotropy spectroscopy and analyze the chemical composition of the surface with X-ray photoelectron spectroscopy. Beyond a certain submonolayer threshold value of (Ga,P) residuals found on the Si(100) surface, GaP grows with an inverted majority sublattice. Analogously to III-V growth on two-domain substrates, the coexistence of Si-Ga and Si-P interfacial bonds at terraces of the same type causes antiphase disorder in GaP epilayers.

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“…23 In section 2 we describe the computational methods employed. In section 3 we present the results from ab initio thermodynamics (AITD), explicit phonon (EP) and interpolated phonon (IP) computations, leading to a description of coverage dependence on temperature, which we compare to the experimental results described above.…”

Section: Introductionmentioning

confidence: 99%

Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

Rosenow

Tonner

2016

The Journal of Chemical Physics

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The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional. The temperature dependence of the coverage in thermodynamic equilibrium was studied computing the phonon spectrum in a supercell approach.As an approximation to these demanding computations, an interpolated phonon approach was found to give comparable accuracy. The simpler ab initio thermodynamic approach is not accurate enough for the system studied, even if corrections by the Einstein model for surface vibrations are considered. The on-set of H2 desorption from the fully hydrogenated surface is predicted to occur at temperatures around 750 K. Strong changes in hydrogen coverage are found between 1000 and 1200 K in good agreement with previous reflectance anisotropy spectroscopy experiments. These findings allow a rational choice for the surface state in the computational treatment of chemical reactions under typical metal organic vapor phase epitaxy conditions on Si(001). KeywordsDensity functional theory; metal organic vapor phase epitaxy; semiconductor; ab initio thermodynamics; silicon; surface state a) Author to whom correspondance should be adressed. Electronic

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GaP heteroepitaxy on Si(001): Correlation of Si-surface structure, GaP growth conditions, and Si-III/V interface structure

Cited by 91 publications

References 27 publications

Atomic scale analysis of the GaP/Si(100) heterointerface byin situreflection anisotropy spectroscopy andab initiodensity functional theory

Atomic scale analysis of the GaP/Si(100) heterointerface byin situreflection anisotropy spectroscopy andab initiodensity functional theory

Formation of GaP/Si(100) Heterointerfaces in the Presence of Inherent Reactor Residuals

Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

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