A chemical capacitor – its concept, functionalities and limits

Abstract

We use density functional theory calculations to study simple but diverse stoichiometries within the novel “chemical capacitor” (CC) setup. We look at main effects occurring in this device, extremes of the physicochemical properties, and we study limits of applicability of this nano-object. In the cases studied, the CC enables charge transfer of up to 1.74e per atom. Tuning of the charge transfer may be achieved via judicious choice of chemical constituents of the CC as well as the use of a ferroelectric material as a separator layer. Different classes of chemical systems may be doped, including metallic and nonmetallic elements and chemical compounds, in certain cases leading to the appearance of superconductivity.