Enhancement of Li and Na Storage in Janus HfSSe Monolayers by Co-Induced Electron-Deficient Chalcogen Sites: A First-Principles Study
Abstract
The growing demand for high-capacity, fast-charging, and durable rechargeable batteries has intensified the search for advanced electrode materials, with two-dimensional materials offering large surface-to-mass ratios and short ion-diffusion pathways. Here, pristine and Co-doped Janus HfSSe monolayers were investigated as anode materials for Li-ion and Na-ion batteries using first-principles density functional theory. Pristine HfSSe was found to be dynamically stable and exhibited a 0.85 eV band gap, while Co substitution shifted the Fermi level toward the valence-band region. Adsorption of the first Li or Na layer induced metallic behavior, thereby improving charge transport. Co doping strengthened alkali-metal binding, with the most favorable Li and Na adsorption energies changing from -2.6125 and -1.9800 eV to -3.7405 and -3.0529 eV, respectively. Co doping created electron-deficient sites that enhanced Li/Na binding. Co-doped HfSSe accommodated up to four Li layers and three Na layers, increasing the theoretical capacities from 555.43 to 776.19 mAh/g for Li and from 370.29 to 582.14 mAh/g for Na. The average open-circuit voltages were 0.62 V for Li and 0.29-0.30 V for Na, with minimum migration barriers of 0.2153 and 0.1044 eV, respectively. These results identified Co-doped Janus HfSSe as a promising anode material for Li-ion and Na-ion batteries.
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BibTeX
@misc{hasan2026enhancement,
title = {{Enhancement of Li and Na Storage in Janus HfSSe Monolayers by Co-Induced Electron-Deficient Chalcogen Sites: A First-Principles Study}},
author = {Md. Muktadir Hasan and Md. Mafizul Islam and Ahmed Zubair},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.28152},
eprint = {2610.28152},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.28152},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Enhancement of Li and Na Storage in Janus HfSSe Monolayers by Co-Induced Electron-Deficient Chalcogen Sites: A First-Principles Study
AU - Md. Muktadir Hasan
AU - Md. Mafizul Islam
AU - Ahmed Zubair
PY - 2026
DA - 2026/10/20
PB - arXiv
DO - 10.48550/arxiv.2610.28152
UR - https://arxiv.org/abs/2610.28152
AB - The growing demand for high-capacity, fast-charging, and durable rechargeable batteries has intensified the search for advanced electrode materials, with two-dimensional materials offering large surface-to-mass ratios and short ion-diffusion pathways. Here, pristine and Co-doped Janus HfSSe monolayers were investigated as anode materials for Li-ion and Na-ion batteries using first-principles density functional theory. Pristine HfSSe was found to be dynamically stable and exhibited a 0.85 eV band gap, while Co substitution shifted the Fermi level toward the valence-band region. Adsorption of the first Li or Na layer induced metallic behavior, thereby improving charge transport. Co doping strengthened alkali-metal binding, with the most favorable Li and Na adsorption energies changing from -2.6125 and -1.9800 eV to -3.7405 and -3.0529 eV, respectively. Co doping created electron-deficient sites that enhanced Li/Na binding. Co-doped HfSSe accommodated up to four Li layers and three Na layers, increasing the theoretical capacities from 555.43 to 776.19 mAh/g for Li and from 370.29 to 582.14 mAh/g for Na. The average open-circuit voltages were 0.62 V for Li and 0.29-0.30 V for Na, with minimum migration barriers of 0.2153 and 0.1044 eV, respectively. These results identified Co-doped Janus HfSSe as a promising anode material for Li-ion and Na-ion batteries.
ER -