Ultrahigh energy density BeN monolayer: A nodal-line semimetal anode for Li-ion batteries
Topological quantum materials have significant potential for application as anode materials due to their intrinsically high electronic conductivity against perturbation from defects or impurities. In this work, we utilize a combination of a swarm-intelligence structure search method and first-princi...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2024-01-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.6.013028 |
| _version_ | 1797210281022062592 |
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| author | Shuyi Lin Meiling Xu Feilong Wang Jian Hao Yinwei Li |
| author_facet | Shuyi Lin Meiling Xu Feilong Wang Jian Hao Yinwei Li |
| author_sort | Shuyi Lin |
| collection | DOAJ |
| description | Topological quantum materials have significant potential for application as anode materials due to their intrinsically high electronic conductivity against perturbation from defects or impurities. In this work, we utilize a combination of a swarm-intelligence structure search method and first-principles calculations to predict the global minimum of a BeN monolayer, suggesting it as a promising nodal-line semimetal anode for Li-ion batteries. BeN anode demonstrates a substantial specific capacity of 3489 mAh/g and a low average open-circuit voltage of 0.15 V, resulting in an ultrahigh energy density of 9681 mWh/g (referenced to the standard hydrogen electrode potential). This energy density represents the highest among all two-dimensional (2D) topological quantum anodes and surpasses that of most currently known 2D anode materials for Li-ion batteries. Furthermore, the formation of a vacancy in the BeN monolayer induces a unique “self-doping” effect that promotes high electronic conductivity. Additionally, the BeN monolayer exhibits a diffusion energy barrier of 0.30 eV for Li-ion migration, a small-scale area expansion of 0.96% during the process of lithiation, and excellent wettability with the contacted electrolytes. |
| first_indexed | 2024-04-24T10:08:06Z |
| format | Article |
| id | doaj.art-07ef091edd9d42f4bdb7d90a2d724d13 |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:08:06Z |
| publishDate | 2024-01-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-07ef091edd9d42f4bdb7d90a2d724d132024-04-12T17:37:48ZengAmerican Physical SocietyPhysical Review Research2643-15642024-01-016101302810.1103/PhysRevResearch.6.013028Ultrahigh energy density BeN monolayer: A nodal-line semimetal anode for Li-ion batteriesShuyi LinMeiling XuFeilong WangJian HaoYinwei LiTopological quantum materials have significant potential for application as anode materials due to their intrinsically high electronic conductivity against perturbation from defects or impurities. In this work, we utilize a combination of a swarm-intelligence structure search method and first-principles calculations to predict the global minimum of a BeN monolayer, suggesting it as a promising nodal-line semimetal anode for Li-ion batteries. BeN anode demonstrates a substantial specific capacity of 3489 mAh/g and a low average open-circuit voltage of 0.15 V, resulting in an ultrahigh energy density of 9681 mWh/g (referenced to the standard hydrogen electrode potential). This energy density represents the highest among all two-dimensional (2D) topological quantum anodes and surpasses that of most currently known 2D anode materials for Li-ion batteries. Furthermore, the formation of a vacancy in the BeN monolayer induces a unique “self-doping” effect that promotes high electronic conductivity. Additionally, the BeN monolayer exhibits a diffusion energy barrier of 0.30 eV for Li-ion migration, a small-scale area expansion of 0.96% during the process of lithiation, and excellent wettability with the contacted electrolytes.http://doi.org/10.1103/PhysRevResearch.6.013028 |
| spellingShingle | Shuyi Lin Meiling Xu Feilong Wang Jian Hao Yinwei Li Ultrahigh energy density BeN monolayer: A nodal-line semimetal anode for Li-ion batteries Physical Review Research |
| title | Ultrahigh energy density BeN monolayer: A nodal-line semimetal anode for Li-ion batteries |
| title_full | Ultrahigh energy density BeN monolayer: A nodal-line semimetal anode for Li-ion batteries |
| title_fullStr | Ultrahigh energy density BeN monolayer: A nodal-line semimetal anode for Li-ion batteries |
| title_full_unstemmed | Ultrahigh energy density BeN monolayer: A nodal-line semimetal anode for Li-ion batteries |
| title_short | Ultrahigh energy density BeN monolayer: A nodal-line semimetal anode for Li-ion batteries |
| title_sort | ultrahigh energy density ben monolayer a nodal line semimetal anode for li ion batteries |
| url | http://doi.org/10.1103/PhysRevResearch.6.013028 |
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