| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Two-dimensional CrP2 with high specific capacity and fast charge rate for lithium-ion battery |
| Xiaoyun Wang(王晓允)1, Tao Jing(荆涛)2,†, and Dongmei Liang(梁冬梅)2 |
1 College of Electrical and Mechanical Engineering, Xuchang University, Xuchang 461000, China;
2 College of Science, Kaili University, Kaili 556011, China |
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Abstract The electrode material is regarded as one of the key factors that determine the performance of lithium-ion batteries (LIBs). However, it is still a challenge to search for an anode material with large capacity, low diffusion barrier, and good stability. In the present work, two new CrP$_{2}$ monolayers ($Pmmn$-CrP$_{2}$ and $Pmma$-CrP$_{2})$ are predicted by means of first principles swarm structure search. Our study shows that both the two CrP$_{2}$ monolayers have high dynamical and thermal stability, as well as excellent electron conductivity. Additionally, $Pmmn$-CrP$_{2}$ exhibits a remarkably high storage capacity of 705 mA$\cdot$h$\cdot$g$^{-1}$ for Li, meanwhile the diffusion energy barrier of Li on the surface of this monolayer is 0.21 eV, ensuring it as a high-performance anode material for LIBs. We hope that our study will inspire researchers to search for new-type two-dimensional (2D) transition metal phosphides for the electrode materials of LIBs.
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Received: 09 January 2023
Revised: 19 March 2023
Accepted manuscript online: 21 March 2023
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PACS:
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11964006), the Science and Technology Foundation of Kaili University (Grant No. 2022ZD06), and the Specialized Research Fund for the Doctoral Program of Kaili University (Grant Nos. BS201601 and BS201702). |
Corresponding Authors:
Tao Jing
E-mail: jingt87@sina.com
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Cite this article:
Xiaoyun Wang(王晓允), Tao Jing(荆涛), and Dongmei Liang(梁冬梅) Two-dimensional CrP2 with high specific capacity and fast charge rate for lithium-ion battery 2023 Chin. Phys. B 32 067102
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