A computational
estimate of thermoelectric behavior of amorphous
ZnO is reported in this paper. Thermal conductivity of a material
is usually lower in an amorphous structure than in a crystalline structure.
Most thermoelectrics are based on crystalline semiconductors with
the electronic structure optimized to produce a high power factor.
Calculations based on density functional theory and semiclassical
methods, together with previous experimental results, suggest that
the power factor of amorphous ZnO-based compounds could be as high
as that of crystalline ZnO. Thermal conductivity of amorphous ZnO
is estimated to be only ∼1/25 of that of crystalline ZnO, according
to the molecular dynamics calculations presented here. The computed
power factor and the lattice thermal conductivity together indicate
a figure of merit zT over 0.2 at 600 K for amorphous
ZnO. These numbers also suggest that amorphous ZnSnO3 could
be a prime candidate to study amorphous thermoelectrics, as its estimated
thermoelectric parameters are comparable to those known for the state-of-the-art
microstructural or nanostructured ZnO.