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材料导报  2025, Vol. 39 Issue (12): 24050023-6    https://doi.org/10.11896/cldb.24050023
  无机非金属及其复合材料 |
点缺陷对二维锡烯材料结构、电学和磁学性质影响的第一性原理研究
申笠蒙1,2, 李玺3,*, 张博1
1 成都工业学院电子工程学院,成都 611730
2 四川大学物理学院,成都 610064
3 成都工业学院(宜宾校区)宜宾研究院,四川 宜宾 644000
First-principles Study on the Effect of Point Defects on the Structure, Electrical and Magnetic Properties of Two-dimensional Stanene
SHEN Limeng1,2, LI Xi3,*, ZHANG Bo1
1 School of Electronic Engineering, Chengdu Technological University, Chengdu 611730, China
2 College of Physics, Sichuan University, Chengdu 610064, China
3 Yibin Research Institute, Chengdu Technological University (Yibin Campus), Yibin 644000, Sichuan, China
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摘要 点缺陷的存在会影响锡烯的结构、电学和磁学等性质。本工作采用基于密度泛函理论的第一性原理计算系统地探讨了锡烯中几种典型点缺陷构型的结构、形成能、电学和磁学特性,包括单空位(SV)缺陷、双空位(DV)缺陷、Stone-Wales(SW)型缺陷和吸附单原子型缺陷。SW型缺陷由于有较低的反向势垒,很容易通过退火等工艺来消除;SV-1(55|66)和SV-2(3|555)型缺陷都是最稳定的单空位缺陷构型;由于相对能量更低,DV-1(5|8|5)型缺陷可以由两个单空位缺陷合并在一起而形成;DV-2(555|777)型缺陷可以通过克服一个很小的扩散势垒由DV-1(5|8|5)型缺陷转变产生。吸附原子型缺陷的形成是一个吸热过程,具有很好的稳定性,一旦产生就很难消除。讨论的所有缺陷都会对锡烯的电子结构产生影响;只有吸附原子型缺陷会在锡烯中引入磁性。
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申笠蒙
李玺
张博
关键词:  第一性原理  锡烯  缺陷  电子结构  磁性    
Abstract: Structural point defects always affect the structure, electrical and magnetic properties of stanene. This study used first-principles calculations based on density functional theory to systematically investigate the structures, formation energies, electrical and magnetic properties of se-veral typical point defect configurations in stanene, including single vacancy (SV) defects, double vacancy (DV) defects, Stone-Wales (SW) type defects, and adatom type defects. SW defects can be easily recovered by annealing and other processes due to their low reverse barrier;Both SV-1(55|66) and SV-2(3|555) defects are the most stable single-vacancy defect configuration;Due to the lower energy, a DV-1(5|8|5) defect can be formed by the merger of two single-vacancy defects;DV-2(555|777) defect can arise from DV-1(5|8|5) defect by overcoming a small diffusion barrier. The formation of adatom-type defect is an endothermic process. Once an adatom-type defect is formed, it becomes challenging to eliminate. All the aforementioned defects affect the electronic structures of stanene, and only adatom-type defect introduces magnetism into stanene.
Key words:  first principles    stanene    defect    electronic structure    magnetic property
出版日期:  2025-06-25      发布日期:  2025-06-19
ZTFLH:  O469  
基金资助: 成都工业学院博士科研启动基金(2023RC052);宜宾市晶硅光伏领域“揭榜挂帅”科技项目
通讯作者:  *李玺,博士,成都工业学院副教授。目前主要从事高分子材料、薄膜材料和二维材料等方面的研究工作。lixifantasy@sina.com   
作者简介:  申笠蒙,博士,成都工业学院电子工程学院讲师。目前主要从事新型半导体材料、二维材料和稀磁半导体等方面的研究工作。
引用本文:    
申笠蒙, 李玺, 张博. 点缺陷对二维锡烯材料结构、电学和磁学性质影响的第一性原理研究[J]. 材料导报, 2025, 39(12): 24050023-6.
SHEN Limeng, LI Xi, ZHANG Bo. First-principles Study on the Effect of Point Defects on the Structure, Electrical and Magnetic Properties of Two-dimensional Stanene. Materials Reports, 2025, 39(12): 24050023-6.
链接本文:  
https://www.mater-rep.com/CN/10.11896/cldb.24050023  或          https://www.mater-rep.com/CN/Y2025/V39/I12/24050023
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