Theoretical Investigation of Thermoelectric Properties of Single‐Phthalocyanine Junctions

In an effort to improve the thermoelectric properties of phthalocyanine‐based molecular junctions, the current work establishes a robust mechanism by incorporating different metals (Mg, Zn, Ni, and Pt) into the cavity center of the phthalocyanine‐single junctions. The low transmission coefficient T(E) values are ranging from 3.7 × 10 −9 to 62 × 10 −9 , confirming the signature of the destructive quantum interference (DQI) and the low junction formation probability (JFP), which in turn led to the high value (−86.63 µKV −1 ) of the Seebeck coefficient (S). The high value of electronic figure of merit (ZelT) of 2.0 is opening a new window for developing thermoelectric materials and their applications. In addition, the switching from negative to positive values of S makes Pc molecules suitable candidates to extend the applications of thermoelectric materials. A threshold voltage (Vth) ranging between 0.22 and 3 V indicates the possibility of using this type of molecular junction in various electronic applications.