New High-Performance Piezoelectric: Ferroelectric Carbon-Boron Clathrate

High-performance piezoelectrics have been extensively reported with a typical perovskite structure, in which a huge breakthrough in piezoelectric constants is found to be more and more difficult. Hence, the development of materials beyond perovskite is a potential means of achieving lead-free and high piezoelectricity in next-generation piezoelectrics. Here, we demonstrate the possibility of developing high piezoelectricity in the nonperovskite carbon-boron clathrate with the composition of ScB3C3 using firstprinciples calculations. The robust and highly symmetric B-C cage with mobilizable Sc atom constructs a flat potential valley to connect the ferroelectric orthorhombic and rhombohedral structures, which allows an easy, continuous, and strong polarization rotation. By manipulating the cell parameter b, the potential energy surface can be further flattened to produce an extra-high shear piezoelectric constant d15 of 9424 pC/N. Our calculations also confirm the effectiveness of the partial chemical replacement of Sc by Y to form a morphotropic phase boundary in the clathrate. The significance of large polarization and high symmetric polyhedron structure is demonstrated for realizing strong polarization rotation, offering the universal physical principles to aid the search for new high-performance piezoelectrics. This work takes ScB3C3 as an example to exhibit the great potential for realizing high piezoelectricity in clathrate structure, which opens the door to developing next-generation lead-free piezoelectric applications.