Gigantic work function in layered AgF2

TL;DR

This paper reports a first-principles calculation of AgF2's electronic properties, revealing an exceptionally high work function and potential for novel electronic devices and high-Tc superconductivity in monolayer form.

Contribution

It provides the first detailed electronic structure and work function analysis of AgF2, highlighting its potential for advanced electronic applications and high-temperature superconductivity.

Findings

AgF2 has a work function of 7.76 eV, one of the highest known.

AgF2 exhibits a broken-gap alignment conducive to hole injection.

Stable AgF2 monolayers are feasible and may enable high-Tc superconductivity.

Abstract

AgF2 is a layered material and a correlated charge transfer insulator with an electronic structure very similar to the parent compounds of cuprate high-Tc superconductors. It is also interesting for being a powerful oxidizer. Here we present a first principles computation of its electronic properties in a slab geometry including its work function for the (010) surface (7.76 eV) which appears to be one of the highest among known materials surpassing even that of fluorinated diamond (7.24 eV). We demonstrate that AgF2 will show a broken-gap type alignment becoming electron doped and promoting injection of holes in many wide band gap insulators if chemical reaction can be avoided. Novel junction devices involving p type and n type superconductors are proposed. The issue of chemical reaction is discussed in connection with the possibility to create flat AgF2 monolayers achieving high-Tc superconductivity. As a first step in this direction, we study the stability and properties of an isolated AgF2 monolayer.