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Nguyen, Duc Long
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article
Theoretical prediction of superconductivity in monolayer CoO2
Abstract
<p>Motivated by the synthesis of the layered structure CoO<sub>2</sub>via Li atom deintercalation from Li<sub>x</sub>CoO<sub>2</sub>, herein, we investigated the electronic structure, lattice dynamics, electron-phonon interaction, and superconductivity of monolayer CoO<sub>2</sub> using first-principles calculations. This 2D material was predicted to have a ferromagnetic ground state with a metallic band structure and the total magnetization of 0.83μ<sub>B</sub>. Remarkably, the non-spin polarized calculations show that the monolayer CoO<sub>2</sub> possesses phonon-mediated superconductivity at 25-28 K owing to its intermediate to strong electron-phonon coupling (EPC). The rather strong EPC in this compound is mainly driven by the acoustic phonons, making this compound one of the highesterature superconductors among the existing 2D materials. Moreover, the CoO<sub>2</sub> sheets could be synthesized via exfoliation from bulk CoO<sub>2</sub> owing to the relatively small interlayer binding energy while maintaining its stability under normal experimental conditions. Compared to its bulk and bilayer counterparts, monolayer CoO<sub>2</sub> was found to have highest EPC.</p>