MXene Phase with C-3 Structure Unit: A Family of 2D Electrides

Abstract

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.