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arXiv 2406.07623cond-mat.str-el
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β-RuCl$_3$/石墨烯异质结构中高度可调电荷转移的 Ab initio 研究

$\textit{Ab initio}$ study of highly tunable charge transfer in $β$-RuCl$_3$/graphene heterostructures

Aleksandar Razpopov, Roser Valentí

AI总结:

该研究通过第一性原理计算揭示 β-RuCl$_3$/石墨烯异质结构中受层间距、应变和磁化调控的电荷转移机制,并指出其在锐利界面结器件中的潜力。

摘要:

与磁性绝缘体邻近的石墨烯异质结构,为研究层间磁性、应变和电荷转移相互作用所产生的奇异态提供了可能。近期关于在石墨上生长自集成 β-RuCl$_3$ 原子线的报道表明,这些材料是研究上述效应的多用途候选体系。本文对 β-RuCl$_3$/异质结构的电荷转移和电子结构进行了详细的第一性原理计算,并与相关蜂窝家族成员 α-RuX$_3$(X = Cl、Br、I)的功函数分析进行比较。我们发现,在所有情况下,两层的邻近都会导致石墨烯空穴掺杂和 RuX$_3$ 电子掺杂,并且这种掺杂对两层之间的距离具有敏感依赖。此外,晶格失配引起的应变效应控制磁化,而磁化本身又对电荷转移产生强烈影响。β-RuCl$_3$ 中的电荷积累在远离链的位置急剧下降,使此类异质结构成为石墨烯基器件中锐利界面结的合适候选者。

英文摘要:

Heterostructures of graphene in proximity to magnetic insulators open the possibility to investigate exotic states emerging from the interplay of magnetism, strain and charge transfer between the layers. Recent reports on the growth of self-integrated atomic wires of $β$-RuCl$_3$ on graphite suggest these materials as versatile candidates to investigate these effects. Here we present detailed first principles calculations on the charge transfer and electronic structure of $β$-RuCl$_3$/heterostructures and provide a comparison with the work function analysis of the related honeycomb family members $α$-RuX$_3$ (X = Cl,Br,I). We find that proximity of the two layers leads to a hole-doped graphene and electron-doped RuX$_3$ in all cases, which is sensitively dependent on the distance between the two layers. Furthermore, strain effects due to lattice mismatch control the magnetization which itself has a strong effect on the charge transfer. Charge accumulation in $β$-RuCl$_3$ strongly drops away from the chain making such heterostructures suitable candidates for sharp interfacial junctions in graphene-based devices.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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