Dangling bond energetics in carbon nitride and phosphorus carbide thin films with fullerene-like and amorphous structure

The energy cost for dangling bond formation in Fullerene-like Carbon Nitride (FL-CNx) and Phosphorus carbide (FL-CPx) as well as their amorphous counterparts: a-CNx, a-CPx, and a-C has been calculated within the framework of Density Functional Theory and compared with surface water adsorption measurements. The highest energy cost is found in the FL-CNx (about 1.37 eV) followed by FL-CPx compounds (0.62–1.04 eV).