Ferroelectricity in Sodalite-like MB_xC_6-x Clathrate Materials

The recent theory-orientated discovery of the first carbon-boron clathrate SrB₃C₃ [1] and the predicted ferroelectric ScB₃C₃ [2] are important advances toward developing novel ferroelectric materials. Here we propose 22 sodalite-like B-C frameworks with various B:C ratios based on the SrB₃C₃ structure, and perform high-throughput searches in the MB_xC_6-x system by introducing different metal (M) atoms into sodalite-like B-C frameworks. Several sodalite-like MB_xC_6-x clathrate materials have been found as ferroelectrics, exhibiting high polarization density and low mass density in comparison to commercially prevalent ferroelectrics. The tunable property upon substituting the guest metal atoms is also discussed. Our findings provide an example for the future discovery of novel clathrate ferroelectric materials and platforms for the experimental design of related functional devices.

References:

[1] L. Zhu et al., Sci. Adv. 6, eaay8361 (2020).

[2] L. Zhu, T. A. Strobel, and R. E. Cohen, Phys. Rev. Lett. 125, 127601 (2020).