Abstract
Piezoelectricity is pivotal for applications in micro/nanoelectromechanical (MEMS/NEMS) systems.
Inducing such property into the two-dimensional Sc2CTT′ MXenes (where T and T′ are the functionalization
atoms) via homogeneous and heterogeneous surface functionalization is explored. The
functionalization atoms T and T′ located at the upper and lower surfaces, respectively, are identical
in the case of homogeneous functionalization, while they differ in the case of heterogeneous functionalization.
Upon T and T′ exchange, an additional reverse heterogeneous configuration is generated.
The heterogeneous functionalization of Sc2CT2 induces an extraordinary in-plane and out-of-plane
piezoelectric effect owing to symmetry breaking. Interestingly, both heterogeneous and its reverse
configuration show approximately identical geometrical, energetic, and even elastic properties, but
rather different piezoelectric coefficients. The obtained piezoelectric effect is more than ten times
larger than the experimentally measured piezoelectricity of MoS2-monolayer. Our study suggests a
way toward more efficient nanoscale piezoelectric devices based on Sc2C MXenes.