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Preferred selenium incorporation and unexpected interlayer bonding in the layered structure of Sb2Te3-xSexстатья
- Авторы: Küpers Michael, Stoffel Ralf Peter, Bong Barbara, Herrmann Markus G., Zikang Li, Meledin Alexander, Mayer Joachim, Friese Karen, Dronskowski Richard
- Журнал: Zeitschrift für Naturforschung B
- Номер: 75
- Год издания: 2020
- DOI: 10.1515/znb-2019-0101
- Аннотация: We have performed a detailed structural analysis of several crystals from the Sb2Te3−xSex solid solution (with x = 0–1.55) using a combination of single-crystal and powder X-ray diffraction and high-resolution scanning transmission electron microscope imaging combined with energy-dispersive X-ray spectroscopic mapping. The experimental study was supported by quantum-chemical calculations. All compounds crystallize in the rhombohedral tetradymite structure type in which the atoms occupy three symmetrically independent crystallographic sites; the two chalcogenide sites A1 and A2, and the antimony site Sb. They form quintuple A2–Sb–A1–Sb–A2 layers perpendicular to the [001] direction, held together via A2–A2 chalcogenide-chalcogenide interactions. The results of our experimental study show unambiguously, and in agreement with quantum-chemical calculations, a preferred incorporation of selenium into the A2 position inside the layers. An unexpected increase of the van-der-Waals inter-layer distances is observed for low Se contents (x < 1) and discussed with the help of DFT calculations.
- Добавил в систему: Меледин Александр Александрович