The methodology proposed in this work is general and can be used to obtain accurate physical insight into a wide range of planar optoelectronic devices, of which the thin-film single-junction solar cells studied here are only one example.įirst-principles calculations are performed to study the structural, electronic, optical and thermodynamic properties of technologically important AlxGa1−xAs, AlxGa1−xSb, GaAsxSb1−x and AlAsxSb1−x ternary alloys using the full potential-linearized augmented plane wave plus local orbitals method within the density functional theory. In addition to obtaining the expected device characteristics, we analyze the underlying complex photon transport and recombination-generation processes that represent a full solution to the inhomogeneous Maxwell's equations and that are generated directly as a result of solving the self-consistent model. The resulting equation system can be solved numerically using standard simulation tools, and as an example, here we apply it to study well-known GaAs thin-film solar cells. To this end, here we combine the drift-diffusion formalism of charge carrier dynamics and the fluctuational electrodynamics of photon transport self-consistently using the recently introduced interference-extended radiative transfer equations. In particular, such a framework would need to account quantitatively and self-consistently for photon recycling and interference effects. However, proliferation of thin films would benefit not only from continuous improvements in their fabrication, but also from a unified and accurate theoretical framework of the interplay of photons and charge carriers. Thin films are gaining ground in photonics and optoelectronics, promising improvements in their efficiency and functionality as well as decreased material usage as compared to bulk technologies.
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