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Dielectric function of CuBrxI1-x alloy thin films

M. Seifert, E. Krüger, M. S. Bar, S. Merker, H. von Wenckstern, H. Krautscheid, M. Grundmann, C. Sturm, S. Botti

Physical Review Materials, 6, 124601, (2022)

DOI: 10.1103/PhysRevMaterials.6.124601

Download: BibTEX

We study the dielectric function of CuBrxI1−x thin film alloys using spectroscopic ellipsometry in the spectral range between 0.7 eV to 6.4 eV, in combination with first-principles calculations based on density functional theory. Through the comparison of theory and experiment, we attribute features in the dielectric function to electronic transitions at specific k-points in the Brillouin zone. The observed bandgap bowing as a function of alloy composition is discussed in terms of different physical and chemical contributions. The band splitting at the top of the valence band due to spin-orbit coupling is found to decrease with increasing Br-concentration, from a value of 660 meV for CuI to 150 meV for CuBr. This result can be understood considering the contribution of copper d-orbitals to the valence band maximum as a function of the alloy composition.

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