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MXene Phase with C 3 Structure Unit: A Family of 2D Electrides
Author(s) -
Bae Soungmin,
EspinosaGarcía William,
Kang YoonGu,
Egawa Noriyuki,
Lee Juho,
Kuwahata Kazuaki,
Khazaei Mohammad,
Ohno Kaoru,
Kim YongHoon,
Han Myung Joon,
Hosono Hideo,
Dalpian Gustavo M.,
Raebiger Hannes
Publication year - 2021
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.202100009
Subject(s) - mxenes , materials science , electron , lithium (medication) , lattice (music) , ion , phase (matter) , formula unit , doping , ionization , chemical physics , crystallography , nanotechnology , crystal structure , physics , optoelectronics , chemistry , medicine , quantum mechanics , endocrinology , acoustics
A new structural phase is discovered for M 2 CO 2 MXenes with M = Sc, Y, La, Lu, Tm, and Ho. The hexagonal carbon layer sandwiched between M atoms, typical for MXenes, is transformed into C 3 trimers with anionic electrons localized in quasi zero‐dimensional lattice spaces in‐between the C 3 units, so the systems can be described as [M 6 C 3 O 6 ] +II : 2e − electrides. The systems are readily ionized into [M 6 C 3 O 6 ] +II with very low ionization energy via an anti‐doping mechanism. It is shown that this new structure of Sc 2 CO 2 can bind multiple lithium atoms, with low migration barriers. The findings indicate that these M 2 CO 2 MXenes with unusual carbon trimers are a new family of 2D electride insulators with the potential for charge storage applications, thermal field emission, and as anode material in lithium batteries.