MXene Phase with C3 Structure Unit: A Family of 2D Electrides

A new structural phase is discovered for M2CO2 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 Sc2CO2 can bind multiple lithium atoms, with low migration barriers. The findings indicate that these M2CO2 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.

Automated summary

A new structural phase has been discovered for M2CO2 MXenes with low ionization energy and ability to bind multiple lithium atoms, making them suitable for various applications. These systems can be described as electron-ion systems with anionic electrons and have the potential for charge storage, thermal field emission, and as anode materials in lithium batteries.