First-principles screening of novel ferroelectric MXene phases with a large piezoelectric response and unusual auxeticity

Out-of-plane ferroelectricity in the two-dimensional (2D) regime shows great promise for applications in next-generation electronic devices but has been rarely reported. Herein, by using high-throughput search and density functional theory (DFT) calculations, three types of ferroelectric MXene phases (type-I: Nb2CS2 and Ta2CS2; type-II: Sc2CO2 and Y2CO2; and type-III: Sc2CS2 and Y2CS2) are for the first time predicted to be achievable by surface functionalization of 2D MXenes. The identified 2D ferroelectric MXenes not only demonstrate remarkable and reversible spontaneous electric polarization along both the out-of-plane and in-plane orientations but also exhibit giant out-of-plane and in-plane piezoelectric response to the external strain. More excitingly, the type-III ferroelectric MXenes possess rare out-of-plane auxeticity that can be triggered by the tensile strain along both the zig-zag and the arm-chair directions. The intriguing ferroelectricity, large piezoelectric response, and auxeticity render the ferroelectric MXenes versatile candidates for nanoscale electronic and mechanic devices.