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Silver and copper monohalides can be viewed as a class of compounds in theneutral zone between predominantly covalent and ionic compounds, therebyexhibiting neither strong ionicity nor strong covalency. We show ab initiocalculation evidence that silver and copper monohalides entail relatively lowtransition barriers between the non-polar rock-salt phase and the polarzinc-blende phase, due largely to their unique chemical nature of modesticonicity or covalency. Notably, the low transition barriers endow bothmonohalides with novel mechanical and electronic properties, i.e., coupledferroelasticity and ferroelectricity with large polarizations and relativelylow switching barriers at ambient conditions. Several halides even possess verysimilar lattice constants and structures as the prevailing semiconductors suchas silicon, thereby enabling epitaxial growth on silicon. Moreover, based onextensive structural search, we find that the most stable two-dimensional (2D)polymorphs of the monolayer halides are close or even greater in energy thantheir bulk counterparts, a feature not usually seen in the family of rock-saltor zinc-blende semiconductors. The low transition barrier between zinc-blendephase and 2D phase is predicted. Moreover, several 2D monolayer halides alsoexhibit multiferroicity with coupled ferroelasticity or ferroelectricity,thereby rendering their potential applications as high-density integratedmemories for efficient data reading and writing. Their surfaces, covered byhalides, also provide oxidation resistance and give low cleave energy fromlayered structure, suggesting high likelihood of experimental synthesis ofthese 2D polymorphs.

nanoscale horizons

Bulk and Two-dimensional Silver and Copper Monohalides: A Unique Class  of Materials with Modest Ionicity/Covalency and  Ferroelasticity/Multiferroicity