Copper(I)-Based Flexible Organic-Inorganic Coordination Polymer and Analogues: High-Power Factor Thermoelectrics.

We investigated the transport properties of the single layer and bulk copper(I) 4-hydroxythiophenolate (Cu(SC6H4OH)) coordination polymers and their analogues Cu(SeC6H4OH) and Cu(TeC6H4OH) on the basis of density functional calculations. We found that the bulk phases show superior power factors when compared with single-layer phases. This performance is comparable to the reported best organic thermoelectric candidates p-type poly(3.4-ethylenedioxythiophene) (PEDOT) and n-type poly[Kx(Ni-ett)] (ett = ethylenetetrathiolate). The non-parabolic conduction band minimum of Cu(SeC6H4OH) along the x direction can decouple the transport quantities, Seebeck coefficient, and electrical conductivity to achieve the highest power factor among all the candidates.