Description of Gallium Phosphide Epitaxy Growth by Computational Chemistry

The following research goals were achieved supporting the development of novel III/V semiconductor materials and their integration in optoelectronic devices. (i) For triethylgallane (TEGa), tert-butylphosphine (TBP) and related precursors, the decomposition networks were comprehensively elaborated...

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Bibliographische Detailangaben
1. Verfasser: Stegmüller, Andreas
Beteiligte: Tonner, Ralf (Prof. Dr.) (BetreuerIn (Doktorarbeit))
Format: Dissertation
Sprache:Englisch
Veröffentlicht: Philipps-Universität Marburg 2015
Chemie
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Zusammenfassung:The following research goals were achieved supporting the development of novel III/V semiconductor materials and their integration in optoelectronic devices. (i) For triethylgallane (TEGa), tert-butylphosphine (TBP) and related precursors, the decomposition networks were comprehensively elaborated and the most likely pathways were identified by thermodynamic and kinetic data. (ii) The β-hydrogen elimination mechanism for group 15 compounds was identified as dominant decomposition channel and was described in detail for the first time. (iii) A quantum-chemical descriptor for the prediction of decomposition rates of TBP, TBAs and related sources was proposed based on the findings on the β-hydrogen mechanism. It enables the design of new compounds based on their ability to stabilize the elimination’s transition state. (iv) The reactivity of TBP on the Si(001) surface was investigated and a kinetic reasoning for sub-monolayer adsorption patterns was delivered next to β-hydrogen elimination barriers of P(C4H9))H and Ga(C2H5)H adsorbates. (v) Essential growth processes of GaP epitaxy were determined by results from TEM and kinetic modeling. On the basis of kinetic as well as thermodynamic data , computed with DFT, the resulting GaP-Si interface morphology was explained. (vi) Intrinsic III/V-Si interface formations were described by absolute energies of a large set of atomic configurations. Electrostatic and mechanical properties of those were calculated providing a rationale for the stabilities found and valuable insight into the relation between electronic and atomic structure at the interfaces.
DOI:https://doi.org/10.17192/z2015.0383