Controlling the formation of sodium/black phosphorus intercalated compounds towards high sodium content

Abstract
The solid-state synthesis of pure sodium-black phosphorus intercalation compounds (Na-BPICs) has been optimized in bulk for two stoichiometric ratios. Specifically, in-situ X-Ray diffraction (XRD) allowed the precise identification of the optimal temperature range for the formation of Na-BPICs: 94 °C–96 °C. Moreover, as the undesired formation of Na3P takes place at this very same range, we succeeded in introducing a new synthetic route based on a fast-thermal ball milling implementation that results in the bulk production of BPIC without Na3P in 9 out of 10 cases. Finally, by combining XRD, Raman spectroscopy, and DFT calculations we developed a new structural model for Na-based BPICs showing an increase of BP's unit cell with Na atoms incorporated in every second layer. These results will pave the way for the large-scale synthesis and application of pure BPICs, which are of great interest in fields such as optoelectronics or energy storage.
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Bibliographic reference
Abellán Sáez, Gonzalo, et. al. 2021. Controlling the formation of sodium/black phosphorus intercalated compounds towards high sodium content.
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