Single-layer dititanium oxide Ti2O Moene: Multifunctional promises for electride, anode materials, and superconductor

Luo Yan, Tao Bo, Bao Tian Wang, Sergei Tretiak, Liujiang Zhou

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Using the first-principles calculations, we report the existence of the single-layer (SL) dititanium oxide Ti2O (labeled as MOene) that constructs a novel family of MXene based on transition-metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition-metal carbides and/ or nitrides. SL Ti2O has high thermal and dynamical stabilities because of the strong Ti−O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of ∼12.0 and 6.3 meV for Li and Na diffusion, respectively. When applied as anode materials in lithium-ion batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg−1), surpassing the traditional MXenes-based anodes. The superb electrochemical performance stems from the existing anionic electron on Ti2O surface. Astonishingly, SL Ti2O is also determined to be a superconductor with a superconducting transition temperature (Tc) of ∼9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron−phonon coupling in the low-frequency region. Furthermore, this soft-mode behaves much softer upon applying a compressive strain of 2%, leading to a higher Tc of 11.9 K. Our finding broadens the family of MXenes and could facilitate more experimental efforts toward future nanodevices.

Original languageEnglish
Pages (from-to)494-500
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume12
Issue number1
DOIs
Publication statusPublished - 14 Jan 2021

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