Bismides ternary alloys GaSb1−xBix: Structural, optoelectronic, and thermodynamic properties under pressure
Source abstract
Abstract
In this study, we investigate the structural, electronic, optical, and thermodynamic properties of bismides alloys GaSb1−xBix((x=)0, 0.25, 0.50, 0.75, and 1), in the framework of (PBE-GGA) and (TB-mBJ) approaches. The lattice parameter, the bulk modulus, and its pressure derivative for all compounds were determined by fitting the total energy around equilibrium according to Murnaghan equation. The obtained results were discussed and compared with the available theoretical and experimental data. The thermodynamic properties were studied using the Debye quasi-harmonic model, and the effect of pressure was considered on these properties. The energy dependence of the dielectric function components depicts a slight shift to higher energies with increasing the pressure, consistent with the blue-shifted of a strained lattice. All dispersions of the refractive indices converge to one line above ~ 7 eV for all compounds, indicating that the pressure has no effect on the refractive index dispersion in this range.Graphical abstract
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Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · Semiconductor Quantum Structures and Devices · Advanced Semiconductor Detectors and Materials
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