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Synthesis, optical properties, and band structures of a series of layered mixed-anion compounds


We report the synthesis and luminescence properties as well as band structure of a series of layered mixed-anion compounds, including a new layered mixed anion compound, Sr3Sc2Ag2Se2O5. The crystal structure, band structure, and optical properties of this new compound and of related compounds Sr3Sc2Cu2Ch2O5 (Ch:chalcogen = S, Se) are presented. The compounds have a common perovskite-like layer of (Sr3Sc2O5)2+ and different semiconductor layers of (Cu2S2)2−, (Cu2Se2)2− or (Ag2Se2)2−. Similar band structures are found for the valence band maximum (VBM), while the structure of the conduction band minimum (CBM) is different depending on the chalcogen species, resulting in the different band gap energies of the compounds. The band gap energies are estimated to be 3.3, 2.9, and 2.4 eV for Sr3Sc2Cu2S2O5, Sr3Sc2Cu2Se2O5, and Sr3Sc2Ag2Se2O5, respectively. Excitonic luminescence is observed near the band edge for all three compounds, with different wavelengths according to their band gap. These optical observations are consistent with the DFT calculations. The luminescence properties of the system can be controlled by changing the composition of the semiconductor-layers, thereby offering large flexibility in material design advantageous for various applications.

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This work was supported by JSPS Grant-in-Aid for Scientific Research on Innovative Areas “Mixed Anion” (Grant Number JP16H6439 and 16H06441) and Grant-in- Aid for JSPS Research Fellow No. 18J01627. Y. I. is a JSPS Research Fellow. All of the computations in this work have been performed using the facilities at Research Center for Advanced Computing Infrastructure in JAIST. K. H. is grateful for financial support from FLAGSHIP2020 (MEXT for the computational resources, projects hp170269 and hp180175 at K-computer) and Starting Up Innovation Hub MI2I from JST. The computations in this work have been performed using the facilities of the Research Center for Advanced Computing Infrastructure at JAIST. R.M. is grateful for financial support from MEXT-KAKENHI (project JP16KK0097), the FLAG-SHIP2020 project, Toyota Motor Corporation, I − O DATA Foundation, and the Air Force Office of Scientific Research (AFOSR-AOARD/FA2386-17-1-4049).

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Iwasa, Y., Ogino, H., Song, D. et al. Synthesis, optical properties, and band structures of a series of layered mixed-anion compounds. J Mater Sci: Mater Electron 30, 16827–16832 (2019).

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