Ferroelectricity, Antiferroelectricity, and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene

Abstract

The presence of ferroelectric polarization in 2D materials is extremely rare due to the effect of the surface depolarizing field. Here, we use first-principles calculations to show the largest out-of-plane polarization observed in a monolayer in functionalized MXenes (Sc 2 CO 2 ). The switching of polarization in this new class of ferroelectric materials occurs through a previously unknown intermediate antiferroelectric structure, thus establishing three states for applications in low-dimensional nonvolatile memory. We show that the armchair domain interface acts as an 1D metallic nanowire separating two insulating domains. In the case of the van der Waals bilayer we observe, interestingly, the presence of an ultrathin 2D electron/hole gas (2DEG) on the top/bottom layers, respectively, due to the redistrubution of charge carriers. The 2DEG is nondegenerate due to spin–orbit coupling, thus paving the way for spin–orbitronic devices. The coexistence of ferroelectricity, antiferroelectricity, 2DEG, and spin–orbit splitting in this system suggests that such 2D polar materials possess high potential for device application in a multitude of fields ranging from nanoelectronics to photovoltaics.