Vacancy-induced Modification of Electronic Band Structure of LiBO$_{2}$ Material as Cathode Surface Coating of Lithium-ion Batteries
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arXiv
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| Autori principali: | , , , , , , , |
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| Natura: | Preprint |
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2025
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| author | Nguyen, Ha M. Ziemke, Carson D. Narayanan, Narendirakumar Amaya-Roncanci, Sebastian Gahl, John Xing, Yangchuan Heitmann, Thomas W. Wexler, Carlos |
| author_facet | Nguyen, Ha M. Ziemke, Carson D. Narayanan, Narendirakumar Amaya-Roncanci, Sebastian Gahl, John Xing, Yangchuan Heitmann, Thomas W. Wexler, Carlos |
| contents | LiBO$_{2}$ is an electronic insulator and a promising surface coating for stabilizing high-voltage cathodes in lithium-ion batteries. Despite its potential, the functional mechanisms of this coating remain unclear, particularly the transport of lithium ions and electrons through LiBO$_{2}$ in the presence of lattice vacancies. This understanding is critical for the design and development of LiBO$_{2}$-based materials. In our previous work [Ziemke $\textit{et al.}$, J. Mater. Chem. A, 2025, $\textbf{13}$, 3146-3162], we used density functional theory (DFT) calculations to investigate the impact of lattice vacancies on Li-ion transport in both tetragonal (t-LBO) and monoclinic (m-LBO) polymorphs of LiBO$_{2}$, revealing that B vacancies in either polymorph enhanced lithium-ion transport. In this study, we expand on these findings by using DFT calculations to examine the effects of lattice vacancies on the electronic properties of both t-LBO and m-LBO polymorphs,focusing on the electronic band structure. Our analysis shows that B vacancies can enhance the electronic insulation of t-LBO while improving the ionic conduction of m-LBO. The combined results of our previous and current works indicate that B vacancy generation in LiBO$_{2}$ may enable t-LBO to function as a promising solid electrolyte and enhance the performance of m-LBO as a conformal cathode coating in lithium-ion batteries. Overall, generating B vacancies, such as through neutron irradiation, would offer a viable strategy to improve the functionality of LiBO$_{2}$ as a promising material for energy storage applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_11941 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Vacancy-induced Modification of Electronic Band Structure of LiBO$_{2}$ Material as Cathode Surface Coating of Lithium-ion Batteries Nguyen, Ha M. Ziemke, Carson D. Narayanan, Narendirakumar Amaya-Roncanci, Sebastian Gahl, John Xing, Yangchuan Heitmann, Thomas W. Wexler, Carlos Materials Science LiBO$_{2}$ is an electronic insulator and a promising surface coating for stabilizing high-voltage cathodes in lithium-ion batteries. Despite its potential, the functional mechanisms of this coating remain unclear, particularly the transport of lithium ions and electrons through LiBO$_{2}$ in the presence of lattice vacancies. This understanding is critical for the design and development of LiBO$_{2}$-based materials. In our previous work [Ziemke $\textit{et al.}$, J. Mater. Chem. A, 2025, $\textbf{13}$, 3146-3162], we used density functional theory (DFT) calculations to investigate the impact of lattice vacancies on Li-ion transport in both tetragonal (t-LBO) and monoclinic (m-LBO) polymorphs of LiBO$_{2}$, revealing that B vacancies in either polymorph enhanced lithium-ion transport. In this study, we expand on these findings by using DFT calculations to examine the effects of lattice vacancies on the electronic properties of both t-LBO and m-LBO polymorphs,focusing on the electronic band structure. Our analysis shows that B vacancies can enhance the electronic insulation of t-LBO while improving the ionic conduction of m-LBO. The combined results of our previous and current works indicate that B vacancy generation in LiBO$_{2}$ may enable t-LBO to function as a promising solid electrolyte and enhance the performance of m-LBO as a conformal cathode coating in lithium-ion batteries. Overall, generating B vacancies, such as through neutron irradiation, would offer a viable strategy to improve the functionality of LiBO$_{2}$ as a promising material for energy storage applications. |
| title | Vacancy-induced Modification of Electronic Band Structure of LiBO$_{2}$ Material as Cathode Surface Coating of Lithium-ion Batteries |
| topic | Materials Science |
| url | https://arxiv.org/abs/2503.11941 |