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TT: Fachverband Tiefe Temperaturen

TT 65: 2D materials: Stacking and heterostructures – Poster (joint session O/TT)

TT 65.6: Poster

Mittwoch, 11. März 2026, 18:00–20:00, P2

Multiferroic Two-Dimensional Cu(CrX2)2 (X = S, Se, and Te) as Anode Materials for Lithium-Ion Batteries: A First-Principles Study — •Muhammad Fayaz¹ and Zijing Lin² — ¹Department of Physics, University of Science and Technology of China, Hefei 230026, China — ²Department of Physics, University of Science and Technology of China, Hefei 230026, China

Identifying two-dimensional (2D) materials with the desired electrochemical performance for lithium-ion batteries is of great interest in developing next-generation energy devices. Motivated by the successful synthesis of multiferroic 2D materials, Cu(CrX2)2 (X = S, Se, and Te), which exhibit simultaneous ferroelectricity and ferromagnetism, we performed first-principles calculations to investigate their potential as anodes for lithium-ion batteries. We comprehensively investigate the electrochemical properties of the predicted systems and demonstrate that lithium exhibits sufficient mobility on their surface, with appreciable stability. For instance, the binding energy (Eb) of the lithium adatom on Cu(CrS2)2 is -4.034 eV, with a diffusion barrier as low as 0.212 eV. As a consequence, the maximum theoretical specific capacity for lithium adatoms reaches as high as 1089 and 666 mAhg-1, respectively, for Cu(CrS2)2 and Cu(CrSe2)2, which can be attributed to a much higher storage capacity of lithium adatoms compared to previously identified 2D anode materials. All of these remarkable properties, including high binding energy (Eb), low diffusion barrier, high specific capacity, and good electrical conductivity.

Keywords: Two-dimensional materials; Multiferroelectricity; Lithium-ion Battery; Ion storage capacity; First-principle calculations