2020/10/28 by Yan Luo, Tao Bo, Yan, Luo +7
Engineering · Materials Science · #Advanced Memory and Neural Computing #FOS: Physical sciences #Graphene research and applications #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2010.14879
openalex publication_date 2020/10/28 · openalex created_date 2020/11/09 · openalex updated_date 2026/07/28
Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium 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 due to 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 existed anionic electron on Ti2O surface. Astonishingly, SL Ti2O is also determined to be a superconductor with a superconducting transition temperature (\textitTc) 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. Our finding broadens the family of MXenes and would facilitate more experimental efforts toward future nanodevices.