Single-layer polymeric tetraoxa[8]circulene modified by s-block metals: toward stable spin qubits and novel superconductors; Nanoscale Advances; Vol. 13, iss. 9

Single-layer polymeric tetraoxa[8]circulene modified by s-block metals: toward stable spin qubits and novel superconductors; Nanoscale Advances; Vol. 13, iss. 9

Bibliographic Details
Parent link:Nanoscale Advances
Vol. 13, iss. 9.— 2021.— [P. 4799-4811]
Corporate Author: Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий
Other Authors: Begunovich L. V. Lyudmila Vladimirovna, Kuklin A. V. Artem Vladimirovich, Baryshnikov G. V. Gleb Vladimirovich, Valiev R. R. Rashid Rinatovich, Agren H. Hans
Summary:Title screen
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.
Language:English
Published: 2021
Subjects:
электронный ресурс
труды учёных ТПУ
Online Access:https://doi.org/10.1039/D0NR08554E
Format: Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=664332

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