Papers › Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries
Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries
Angela F. Harper, Matthew L. Evans, Andrew J. Morris
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Using first principles structure searching with density-functional theory (DFT) we identify a novel Fm3̅m phase of Cu₂P and two low-lying metastable structures, an I4̅3d--Cu₃P phase, and a Cm--Cu₃P₁₁ phase. The computed pair distribution function of the novel Cm--Cu₃P₁₁ phase shows its structural similarity to the experimentally identified Cm--Cu₂P₇ phase. The relative stability of all Cu--P phases at finite temperatures is determined by calculating the Gibbs free energy using vibrational effects from phonon modes at 0 K. From this, a finite-temperature convex hull is created, on which Fm3̅m--Cu₂P is dynamically stable and the Cu₃₋ₓP (x < 1) defect phase Cmc2₁--Cu₈P₃ remains metastable (within 20 meV/atom of the convex hull) across a temperature range from 0 K to 600 K. Both CuP₂ and Cu₃P exhibit theoretical gravimetric capacities higher than contemporary graphite anodes for Li-ion batteries; the predicted Cu₂P phase has a theoretical gravimetric capacity of 508 mAh/g as a Li-ion battery electrode, greater than both Cu₃P (363 mAh/g) and graphite (372 mAh/g). Cu₂P is also predicted to be both non-magnetic and metallic, which should promote efficient electron transfer in the anode. Cu₂P's favorable properties as a metallic, high-capacity material suggest its use as a future conversion anode for Li-ion batteries; with a volume expansion of 99% during complete cycling, Cu₂P anodes could be more durable than other conversion anodes in the Cu--P system with volume expansions greater than 150%.
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