First Principles Study of Aluminum Doped Polycrystalline Silicon as a Potential Anode Candidate in Li‐ion Batteries

Bhimineni, Sree Harsha; Ko, Shu‐Ting; Cornwell, Casey; Xia, Yantao; Tolbert, Sarah H.; Luo, Jian; Sautet, Philippe

doi:10.1002/aenm.202400924

First Principles Study of Aluminum Doped Polycrystalline Silicon as a Potential Anode Candidate in Li‐ion Batteries (in EN)

Journal Article · Tue Jun 11 04:00:00 EDT 2024 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.202400924· OSTI ID:2575813

Bhimineni, Sree Harsha ^[1]; Ko, Shu‐Ting ^[2]; Cornwell, Casey ^[1]; Xia, Yantao ^[1]; Tolbert, Sarah H. ^[1]; Luo, Jian ^[2]; ^[1]

Univ. of California, Los Angeles, CA (United States)
Univ. of California, San Diego, CA (United States)

Addressing sustainable energy storage remains crucial for transitioning to renewable sources. While Li‐ion batteries have made significant contributions, enhancing their capacity through alternative materials remains a key challenge. Micro‐sized silicon is a promising anode material due to its tenfold higher theoretical capacity compared to conventional graphite. However, its substantial volumetric expansion during cycling impedes practical application due to mechanical failure and rapid capacity fading. A novel approach is proposed to mitigate this issue by incorporating trace amounts of aluminum into the micro‐sized silicon electrode using ball milling. Density functional theory (DFT) is employed to establish a theoretical framework elucidating how grain boundary sliding, a key mechanism involved in preventing mechanical failure is facilitated by the presence of trace aluminum at grain boundaries. This, in turn, reduces stress accumulation within the material, reducing the likelihood of failure. To validate the theoretical predictions, capacity retention experiments are conducted on undoped and Al‐doped micro‐sized silicon samples. In conclusion, the results demonstrate significantly reduced capacity fading in the doped sample, corroborating the theoretical framework and showcasing the potential of aluminum doping for improved Li‐ion battery performance.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0019381

OSTI ID:: 2575813

Alternate ID(s):: OSTI ID: 2449640

Journal Information:: Advanced Energy Materials, Journal Name: Advanced Energy Materials Journal Issue: 34 Vol. 14; ISSN 1614-6840; ISSN 1614-6832

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: EN

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