摘要
Borophene is an emerging and promising twodimensional material for spintronics applications.Nevertheless,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 χ_(3) borophene with vacancy defects,which contains zigzag edges and dangling bonds,exhibits spin polarization.To understand the origin and characteristics of its magnetism,a magnetic study of vacancy defects in χ_(3) 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.Ferromagnetic 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 accordance 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.
出处
《Rare Metals》
SCIE
EI
CAS
CSCD
2022年第10期3486-3494,共9页
稀有金属（英文版）
基金
financially supported by the Science and Technology Innovation Commission of Shenzhen (Nos.JCYJ20180507181858539 and JCYJ20190808173815205)
Guangdong Basic and Applied Basic Research Foundation (No. 2019A1515012111)
the National Key R&D Program of China (No. 2019YFB2204500)
Shenzhen Science and Technology Program (No.KQTD20180412181422399)。
