Janus GaOClX (X = F, Br, and I) monolayers as predicted using first-principles calculations: a novel class of nanodielectrics with superior energy storage properties.

Dielectric materials play an important role in devices for energy conversion and storage. Based on first-principles calculations, novel two-dimensional Janus GaOClX (X = F, Br, and I) monolayers with superior energy storage properties are predicted. They are indirect-bandgap semiconductors with bandgaps in the range of 2.18-4.36 eV, and possess anisotropic carrier mobility, strong mechanical flexibility, and excellent out-of-plane piezoelectricity. More importantly, it is found that the GaOCl monolayer and Janus GaOClX monolayers could exhibit an ultrahigh energy storage density (as high as 893.32 J cm -3 ) comparable to those of electrochemical supercapacitors and batteries, unparalleled by other dielectric materials reported to date. This work opens up a new window in searching for novel dielectric materials, which could be used in dielectric capacitors with superior energy storage density and power density, excellent efficiency and thermal stability.