Berlin 2024 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 36: Poster III

HL 36.49: Poster

Mittwoch, 20. März 2024, 18:00–20:30, Poster E

Structural reconfiguration of Bi(111) thin layers upon Na intercalation — •Peter Markmann, Uwe Gerstmann, Wolf Gero Schmidt, Guido Grundmeier, and Adriana Bocchini — Paderborn University, Warbuger Str. 100, 33098 Paderborn

Current technologies for energy storage are mainly based on lithium-ion batteries. Due to the low abundance of Li in the earth crust, other elements, e.g. heaviear alkali ions like sodium have to be considered for near future technology, but require well-adapted material for the electrodes.

In this work, with the help of DFT calculations, we investigate Bi(111) thin layers as a possible candidate. We show that the material in fact allows for intercalation of Na atoms in high concentrations up to 50%, whereby the volume expansion is moderate and limited to the direction perpendicular to the Bi bilayers. Interestingly, if local concentration reaches atomic ratios of 1:2, a structural reconfiguration takes place, characterized by the appearance of 35°-tilted fractions of Bi-bilayers. Notably and in contrast to oxidisation, this structural phase transitions is fully reversible under Na deintercalation and allows for further Na incorporation while reducing the volume expansion.

Keywords: bismuth elektrode; sodium intercalation; density functional therory