article · Journal of Vacuum Science & Technology B Nanotechnology and Microelectronics Materials Processing Measurement and Phenomena
Theoretical modelling of quaternary InxAl1−xAsySb1−y semiconductor alloys shows they can be structurally matched to indium phosphide substrates. Density functional theory calculations identified specific indium and arsenic compositions that produce a lattice constant of approximately 5.916 angstroms, closely aligning with indium phosphide. Across all tested compositions, these alloys preserve a direct bandgap semiconductor profile, though bandgap values vary nonmonotonically as elemental ratios change. Optical analyses reveal that the materials absorb light across wavelengths ranging from 642 to 803 nanometres, also displaying nonmonotonic behaviour while maintaining structural compatibility with the underlying substrate. These optoelectronic characteristics demonstrate that these quaternary alloy compositions represent viable candidate materials for integration into photovoltaic devices.
Designing semiconductor materials that match the crystal structure of common substrates prevents defects that undermine device performance. Demonstrating that InxAl1−xAsySb1−y alloys remain direct bandgap semiconductors while matching indium phosphide gives device designers adaptable material options for light absorption between 642 and 803 nanometres, aiding the design of targeted optoelectronic hardware.
The findings point to photovoltaic applications, where solar cell manufacturers and optoelectronic device engineers could use these alloys to expand spectral coverage. Because this work is early-stage theoretical modelling based on density functional theory, real-world deployment remains distant. Material synthesis, physical deposition on indium phosphide substrates, and device prototyping will be necessary to validate these predictions.
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We performed a comprehensive theoretical analysis of the structural and optoelectronic properties of quaternary alloys with the formula InxAl1−xAsySb1−y. These alloys were designed to be lattice-matched to InP substrates. The study employed the full-potential linearized augmented plane-wave (FP − LAPW) method within the framework of density functional theory. We used the local density approximation (LDA) and the Wu–Cohen generalized gradient approximation (GGA − WC) to determine the structural parameters. This allowed us to identify the exact (x, y) composition ranges ensuring lattice compatibility with that of InP. The estimated lattice constants for all compositions studied were approximately 5.916 Å, a value very close to the lattice constant observed for InP (5.869 Å). The Tran–Blaha modified Becke–Johnson (TB − mBJ) potential was employed to perform the electronic-structure calculations. The results of these calculations indicated that, across all investigated indium and arsenic concentrations, the InxAl1−xAsySb1−y quaternary alloys retain their direct bandgap semiconductor character, while the calculated bandgap values exhibit a nonmonotonic dependence on alloy composition. We carefully examined their optical properties. The investigated compositions exhibit optical responses spanning the wavelength range from 642 to 803 nm, with a nonmonotonic dependence on alloy composition, while maintaining compatibility with the InP substrate lattice. These results suggest that the InxAl1−xAsySb1−y quaternary alloys could be promising candidates for photovoltaic applications.
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DOI: 10.1116/6.0005447
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