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

19 March 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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-crystalline 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. We propose a novel approach to mitigate this issue by incorporating trace amounts of aluminum into the micro-crystalline silicon electrode using ball milling. We employ density functional theory (DFT) 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 our theoretical predictions, we conducted capacity retention experiments on undoped and Al-doped micro-crystalline silicon samples. 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.


First Principle Simulations
VASP Automation Scripts
Li-ion Batteries
Anode Material

Supplementary materials

Supporting Information for First Principles Study of Aluminum Doped Polycrystalline Silicon as a Potential Anode Candidate in Li-ion Batteries
Electron Back-Scattered Diffusion data of the silicon sample used to perform capacity retention experiments.


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.