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To assess the potential of amorphous Si (a-Si) as an anode for Li, Na, andMg-ion batteries, the energetics of Li, Na, and Mg atoms in a-Si are computedfrom first-principles and compared to those in crystalline Si (c-Si). It isshown that Si preamorphization increases the average anode voltage and reducesthe volume expansion of the anode during the insertion of the metal atoms.Analysis of computed formation energies of Li, Na, and Mg defects in a-Si andc-Si suggests that the energetics of the single atoms into a-Si arethermodynamically more favorable. For instance, defect formation energies ofLi, Na, and Mg defects in a-Si are respectively 0.71, 1.72, and 1.82 eV lowercompared to those in c-Si. Moreover, the defect formation energies of Li, Na,and Mg defects (vs. vacuum reference states) in a-Si are comparable with themetal cohesive energies and consequently the insertion of the metal atoms mightbe possible with appropriate control of charging process. This is in contrastto c-Si, where the storage of Na and Mg atoms is limited due to high energycost of Na and Mg insertion into c-Si.

Comparative Computational Study of the Energetics of Li, Na, and Mg Storage in Amorphous and Crystalline Silicon