Borophene is an emerging and promising two-dimensional material for spintronics applications.Never-theless,the origin and controllability of its magnetism remain poorly understood,thereby hindering the further development of borophene-based devices.In this study,it is demonstrated that x3 borophene with vacancy defects,which contains zigzag edges and dangling bonds,exhibits spin polarization.To understand the origin and character-istics of its magnetism,a magnetic study of vacancy defects in x3 borophene using first-principles calculations was performed.It is determined that the unpaired dangling bond electrons in the σ state contribute to its magnetism,and the zigzagged vacancy structure helps to maintain the localization and stability of unpaired electrons.Ferromag-netic coupling is completed by the s-p orbital interaction and mediated by p-orbital itinerant electrons.The magnetic coupling energy difference oscillates with the distance of magnetic atoms because of the indirect magnetic exchange by itinerant electrons and electronic shielding,in accor-dance with the Ruderman-Kittel-Kasuya-Yosida(RKKY)model.Furthermore,the causality between the dangling bonds and magnetism is identified by saturating magnetic B atoms using H,C and N atoms.This study provides a reference for the regulation of borophene in magnetic semiconductors.

Qiao-Lu Lin;Hao Liang;Can-Qin Zhou;Zheng-Fang Qian;Yi-Ling Sun;Xue-Yuan Wang;Ren-Heng Wang

Key Laboratory of Optoelectronic Devices and Systems of the Ministry of Education and Guangdong Province,College of Physics and Optoelectronic Engineering,Shenzhen University,Shenzhen 518060,China;Department of Materials Science and Engineering,City University of Hong Kong,Hong Kong 999077,China

稀有金属（英文版）

[1]Qiao-Lu Lin;Hao Liang;Can-Qin Zhou;Zheng-Fang Qian;Yi-Ling Sun;Xue-Yuan Wang;Ren-Heng Wang-.Defect-induced magnetism in x3 borophene)[J].稀有金属（英文版）,2022(10):3486-3494

Borophene,zigzagged,Ferromag,accor,Ruderman,Kasuya,RKKY

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