Effect of strain on structure and electronic properties of monolayer C4N4

doi:10.1088/1674-1056/ad260c

中国物理B ›› 2024, Vol. 33 ›› Issue (5): 57302-057302.doi: 10.1088/1674-1056/ad260c

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

收稿日期:2023-11-17 修回日期:2024-01-26 接受日期:2024-02-05 出版日期:2024-05-20 发布日期:2024-05-20
通讯作者: Jia-Shi Zhao, Dan Zhou E-mail:zhaojiashi@cust.edu.cn;zhoudan@cust.edu.cn
基金资助:
Project support by the National Natural Science Foundation of China (Grant Nos. 11704044 and 12074140).

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

Received:2023-11-17 Revised:2024-01-26 Accepted:2024-02-05 Online:2024-05-20 Published:2024-05-20
Contact: Jia-Shi Zhao, Dan Zhou E-mail:zhaojiashi@cust.edu.cn;zhoudan@cust.edu.cn
Supported by:
Project support by the National Natural Science Foundation of China (Grant Nos. 11704044 and 12074140).

摘要/Abstract

摘要： 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.

关键词: two-dimensional materials, strain effect, structural evolution, electronic properties

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.

Key words: two-dimensional materials, strain effect, structural evolution, electronic properties

中图分类号: (Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures)

73.90.+f

77.80.bn (Strain and interface effects) 83.10.Tv (Structural and phase changes) 87.15.Pc (Electronic and electrical properties)

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[J]. 中国物理B, 2024, 33(5): 57302-057302.

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[J]. Chin. Phys. B, 2024, 33(5): 57302-057302.

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Effect of strain on structure and electronic properties of monolayer C₄N₄

Effect of strain on structure and electronic properties of monolayer C₄N₄

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