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[K(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.