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Single-layer polymeric tetraoxa[8]circulene modified by s-block metals: toward stable spin qubits and novel superconductors
Nanoscale ( IF 6.7 ) Pub Date : 2021-2-4 , DOI: 10.1039/d0nr08554e
Lyudmila V. Begunovich 1, 2, 3, 4 , Artem V. Kuklin 1, 2, 3, 4, 5 , Gleb V. Baryshnikov 5, 6, 7, 8, 9 , Rashid R. Valiev 4, 10, 11, 12, 13 , Hans Ågren 5, 6, 7, 8, 14
Affiliation  

Tunable electronic properties of low-dimensional materials have been the object of extensive research, as such properties are highly desirable in order to provide flexibility in the design and optimization of functional devices. In this study, we account for the fact that such properties can be tuned by embedding diverse metal atoms and theoretically study a series of new organometallic porous sheets based on two-dimensional tetraoxa[8]circulene (TOC) polymers doped with alkali or alkaline-earth metals. The results reveal that the metal-decorated sheets change their electronic structure from semiconducting to metallic behaviour due to n-doping. Complete active space self-consistent field (CASSCF) calculations reveal a unique open-shell singlet ground state in the TOC–Ca complex, which is formed by two closed-shell species. Moreover, Ca becomes a doublet state, which is promising for magnetic quantum bit applications due to the long spin coherence time. Ca-doped TOC also demonstrates a high density of states in the vicinity of the Fermi level and induced superconductivity. Using the ab initio Eliashberg formalism, we find that the TOC–Ca polymers are phonon-mediated superconductors with a critical temperature TC = 14.5 K, which is within the range of typical carbon based superconducting materials. Therefore, combining the proved superconductivity and the long spin lifetime in doublet Ca, such materials could be an ideal platform for the realization of quantum bits.

中文翻译:

s-嵌段金属修饰的单层聚合物四氧杂[8]环:趋于稳定的自旋量子位和新型超导体

低维材料的可调节电子性能一直是广泛研究的目的,因为为了在功能器件的设计和优化中提供灵活性,人们迫切需要这种性能。在这项研究中,我们解释了可以通过嵌入各种金属原子来调节此类特性的事实,并从理论上研究了一系列基于掺杂有碱金属或碱金属的二维四氧杂[8]环(TOC)聚合物的新型有机金属多孔板。土金属。结果表明,由于n掺杂,装饰金属的板将其电子结构从半导体改变为金属行为。完整的活动空间自洽场(CASSCF)计算揭示了TOC-Ca复合体中独特的开壳单重态基态,它是由两个闭壳物种形成的。而且,Ca变成双峰态,由于自旋相干时间长,因此有望用于磁性量子位。掺Ca的TOC还显示出在费米能级附近的高态密度和诱导的超导性。使用从头开始的Eliashberg形式主义,我们发现TOC-Ca聚合物是声子介导的超导体,其临界温度T C = 14.5 K,在典型的碳基超导材料范围内。因此,结合已证明的超导性和在双峰Ca中的长自旋寿命,这种材料可以成为实现量子比特的理想平台。
更新日期:2021-02-25
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