Structure–conductivity relations of simulated highly porous nanoparticle aggregate films

Electrical conductivity of porous films composed of nanoparticle aggregates is theoretically evaluated with respect to aggregate structure and film packing density. The aggregates are fractals composed of 5–30 primary particles with diameter of 10 nm. The film properties are derived from simulated boxes in the range of 0.5–1 μm. The electrical conductivity across the films of packing densities ranging from 0.01 to 0.15 was studied. All films prepared by an aerosol deposition technique, which uses nanoparticle aggregates, exhibited percolation behavior between planes parallel to the moving direction of the aggregates. They also followed the classical percolation relation for electrical conductivity while the critical percolation packing density depends on the aggregate size and structure used to build the films. Films using larger aggregates as building blocks have higher electrical conductance than smaller aggregates close to the percolation limit. For validation and supplementary information, two independent models are developed: one model follows the percolation theory to get detailed physical insights and another one computes the exact conductivities but at the cost of some details. This analysis gives new insights into the conduction backbone structures of these films with regard to neck contacts within an aggregate and grain boundary contacts between aggregates. The results shown are important for solar application of these films and especially for gas sensors where high sensitivity is often counteracted by low conductivity.