期刊
JOURNAL OF MATERIALS CHEMISTRY C
卷 6, 期 38, 页码 10197-10201出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8tc03496f
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资金
- INFN
- EC [CoExAN GA644076]
- MEXT
- PRACE [Pra14_3664]
- CARIT project [FCARITR17FR]
In the continuous quest for better performing materials in photovoltaics, here we investigate the electronic and optical properties of the mixed-valence Cs2Au2I6 fully inorganic double perovskite. In particular, building on previous experimental and theoretical analyses, we calculate the quasiparticle and excitonic features of this appealing and overlooked material using a combined fully ab initio approach based on density functional and many-body perturbation theories. The interest in this material is associated with a charge transfer transition from the valence band to an intermediate band that are constituted by the same atom (Au) but in a different oxidation state. The bandgap calculated with the GW method is direct and the value of 1.35 eV is of considerable interest for solar-harvesting applications. The importance of including both local field effects and electron-hole interaction in the calculation of the optical properties of the material is clearly demonstrated by solving the Bethe-Salpeter equation. Furthermore, a quasi-2D exciton spatial localization is elucidated, a feature that correlates well with the in-plane Au(i) -> Au(iii) charge transfer excitation.
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