Improvement of the thermoelectric efficiency of pyrene-based molecular junction with doping engineering

In this study, the thermoelectric properties of pyrene molecule doped with boron and nitrogen atom at different sites of molecule are investigated using density functional theory and none-equilibrium Green's function formalism in the linear response regime. Our calculations show that when the impurities are added to the edge of the molecule, the anti-resonant peaks will appear in the transmission diagram in the vicinity of the Fermi energy level. So it increases the thermoelectric figure of merit of the system in comparison with the one that the impurity is located in the center of molecule. Additionally, the seebeck coefficient signs are not the same among the B, N, and N & B doped devices, indicating that the types of the carriers can be changed with different types of doping.