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

doi:10.11896/cldb.24050023

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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

Published: 25 June 2025 Online: 2025-06-19

CLC number:

O469

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	SHEN Limeng
	LI Xi
	ZHANG Bo

Cite this article:

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[J]. Materials Reports, 2025, 39(12): 24050023-6.

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https://www.mater-rep.com/EN/10.11896/cldb.24050023 OR https://www.mater-rep.com/EN/Y2025/V39/I12/24050023

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