| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Effect of strain on structure and electronic properties of monolayer C4N4 |
| Hao Chen(陈昊)1, Ying Xu(徐瑛)1, Jia-Shi Zhao(赵家石)2,†, and Dan Zhou(周丹)1,‡ |
1 School of Physics, Changchun University of Science and Technology, Changchun 130022, China;
2 School of Computer Science and Technology, Changchun University of Science and Technology, Changchun 130022, China |
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Abstract The first-principles calculations are performed to examine structural, mechanical, and electronic properties at large strain for a monolayer C$_{4}$N$_{4}$, which has been predicted as an anchoring promising material to attenuate shuttle effect in Li-S batteries stemming from its large absorption energy and low diffusion energy barrier. Our results show that the ideal strengths of C$_{4}$N$_{4}$ under tension and pure shear deformation conditions reach 13.9 GPa and 12.5 GPa when the strains are 0.07 and 0.28, respectively. The folded five-membered rings and diverse bonding modes between carbon and nitrogen atoms enhance the ability to resist plastic deformation of C$_{4}$N$_{4}$. The orderly bond-rearranging behaviors under the weak tensile loading path along the [100] direction cause the impressive semiconductor-metal transition and inverse semiconductor-metal transition. The present results enrich the knowledge of the structure and electronic properties of C$_{4}$N$_{4}$ under deformations and shed light on exploring other two-dimensional materials under diverse loading conditions.
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Received: 17 November 2023
Revised: 26 January 2024
Accepted manuscript online: 05 February 2024
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PACS:
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73.90.+f
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(Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures)
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77.80.bn
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(Strain and interface effects)
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83.10.Tv
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(Structural and phase changes)
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87.15.Pc
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(Electronic and electrical properties)
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| Fund: Project support by the National Natural Science Foundation of China (Grant Nos. 11704044 and 12074140). |
Corresponding Authors:
Jia-Shi Zhao, Dan Zhou
E-mail: zhaojiashi@cust.edu.cn;zhoudan@cust.edu.cn
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Cite this article:
Hao Chen(陈昊), Ying Xu(徐瑛), Jia-Shi Zhao(赵家石), and Dan Zhou(周丹) Effect of strain on structure and electronic properties of monolayer C4N4 2024 Chin. Phys. B 33 057302
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