Single- and multi-layer arsenene as an anode material for Li, Na, and K-ion battery applications
Embargo Lift Date: 2023-01-01
Computational Materials Science
110000-1 - 110000-7
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Revealing ideal electrode materials with required functionalities is a crucial step to develop high-performance alkali-ion batteries. In this study, we investigate the potential of single- (SL) and multi-layer (ML) arsenene phases (buckled and symmetric washboard) to be used as an anode material by means of calculations. The interaction of alkali metal atoms (M: Li, Na, and K) with arsenene is examined to reveal strong adatom-electrode binding and low diffusion barriers. Provided that the initial crystalline patterns are maintained, the possible M orderings (As) are investigated for varying ion concentrations (x). The structural deformations and the decrease in formation energy with increasing x indicate probable structural transformations. The molecular dynamics simulations confirm that the ordered patterns are prone to instability and crystalline to amorphous transition is induced at ambient temperature. The calculated (average) open-circuit voltages are between 0.65–0.98 V with the specific capacity range of 358–715 mAhg−1 for SL- and ML-As. Strong metal-electrode interaction, fast diffusion, and desired voltage range suggest arsenene as a promising anode material for alkali-ion batteries to be utilized in low charging voltage applications.