Flat-band driven ordered magnetism in sp3 supermodulated defected fluorinated graphene

IF 11.6 2区 材料科学 Q1 CHEMISTRY, PHYSICAL Carbon Pub Date : 2025-02-27 DOI:10.1016/j.carbon.2025.120131
Wei-Jian Li , Shui-Lin Li , Gan Liu , Xiao-Xiang Xi , Jia-Wei Liu , Da-Fei Sun , Yuan Zhou , Nu-Jiang Tang
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Abstract

Strong correlation drives a variety of exotic quantum phases, and thus has been a vital topic in modern condensed matter physics. One of the recent advances is the strong correlations in flat-band systems. Here, by introducing the supermodulations of sp3 fluorinated islands around divacancy, a new strategy to enhance the correlations of the π electrons in defected graphene, beyond the moiré patterns, is proposed. Ab-initio calculations reveal that the systems host nearly flat band, and the flatness of the band near the Fermi level is substantially strengthened, being comparable to that in small angle twisted bilayer graphene. Interestingly, the topography of the effective model can be tuned by properly removing the fluorine atoms in the island. Consequently, the long-range ordered magnetic ground states appear in the designed structures as theoretically predicted and experimentally observed, confirming the validity of this new supermodulation. We show that the origin of magnetism is from the fluorine decorated to the defected graphene, and the periodic network among the π electrons of carbon is responsible for the magnetic long range ordering in the fluorinated reduced graphene. This work provides a feasible and simple platform to study the interaction induced phenomena in defected graphene. Moreover, the much reduced supercell size, in comparison with the moiré materials, may support higher Curie temperature, opening an avenue for future high-temperature spintronics applications in graphene-based materials.

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sp3超调缺陷氟化石墨烯的平带驱动有序磁性
强相关驱动了各种奇异量子相,因此一直是现代凝聚态物理中的一个重要课题。最近的进展之一是平波段系统中的强相关性。本文通过引入空位周围sp3氟化岛的超调制,提出了一种新的策略来增强有缺陷石墨烯中π电子的相关性,超越莫尔条纹模式。Ab-initio计算表明,该体系具有接近平坦的带,并且在费米能级附近的带的平坦性大大增强,与小角度扭曲双层石墨烯相当。有趣的是,有效模型的地形可以通过适当地去除岛中的氟原子来调整。因此,在设计的结构中出现了理论预测和实验观察到的长程有序磁基态,证实了这种新超调制的有效性。我们发现磁性的来源是从氟修饰到有缺陷的石墨烯,碳π电子之间的周期性网络负责氟化还原石墨烯的磁性长程有序。这项工作为研究缺陷石墨烯中相互作用诱导现象提供了一个可行和简单的平台。此外,与moir材料相比,大大减小的超级单体尺寸可能支持更高的居里温度,为未来石墨烯基材料的高温自旋电子学应用开辟了一条道路。
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来源期刊
Carbon
Carbon 工程技术-材料科学:综合
CiteScore
20.80
自引率
7.30%
发文量
0
审稿时长
23 days
期刊介绍: The journal Carbon is an international multidisciplinary forum for communicating scientific advances in the field of carbon materials. It reports new findings related to the formation, structure, properties, behaviors, and technological applications of carbons. Carbons are a broad class of ordered or disordered solid phases composed primarily of elemental carbon, including but not limited to carbon black, carbon fibers and filaments, carbon nanotubes, diamond and diamond-like carbon, fullerenes, glassy carbon, graphite, graphene, graphene-oxide, porous carbons, pyrolytic carbon, and other sp2 and non-sp2 hybridized carbon systems. Carbon is the companion title to the open access journal Carbon Trends. Relevant application areas for carbon materials include biology and medicine, catalysis, electronic, optoelectronic, spintronic, high-frequency, and photonic devices, energy storage and conversion systems, environmental applications and water treatment, smart materials and systems, and structural and thermal applications.
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