Abstract
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.
Highlights
Epitaxial junctions of III-V/IV semiconductors that are closely matched in lattice spacing are desirable for various technological applications including GaAs/Ge monolithic tandem solar cells [1] and theInt
The results of the calculations were verified through a comparison with the results of Vanderbilt and Lee [16] for the specific formation energy of the {110} and {111} antiphase boundaries (APB’s) in GaAs calculated using pseudopotential densityfunctional theory (DFT)
The calculated asymptotic formation energies are in good agreement with the corresponding values of 34 and 44 meV/Å2 obtained in Ref. [16] using an extrapolation technique for distant {110} and {111} APB’s, respectively
Summary
Epitaxial junctions of III-V/IV semiconductors that are closely matched in lattice spacing are desirable for various technological applications including GaAs/Ge monolithic tandem solar cells [1] and theInt. Epitaxial junctions of III-V/IV semiconductors that are closely matched in lattice spacing are desirable for various technological applications including GaAs/Ge monolithic tandem solar cells [1] and the. 2009, 10 integration of optically active III-V semiconductors into the silicon-based technology [2, 3]. In spite of advancement in the growth technology of III-V/IV semiconductor epilayers [4,5,6], the fabrication of high-quality structures remains a challenge, so far. The presence of monoatomic steps on the (001) surface of a group-IV semiconductor leads to the formation of antiphase boundaries (APB’s) in an overgrown layer of the III-V semiconductor.
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