▎ 摘　　要

NOVELTY - The method involves calculating (S102) an electronic energy band, a phonon spectrum and thermoelectric energy conversion properties by establishing microstructures constructed by different porphyrins and graphene nanoribbons under tensile strain and shear strain. An influence of an interaction between chains on the electronic energy band and phonon structure is analyzed through harmonic and anharmonic force constants. Change rules are summarized (S103). Optimal doping positions and formation energies corresponding to different elements and different concentrations of Mn, Au and Cu are incorporated in the microstructure constructed by the porphyrin and graphene nanoribbons. An influence of different doping on the thermoelectric energy conversion properties of the microstructure constructed by porphyrin and graphene nanoribbons is summarized (S104). USE - Porphyrin and graphene nanoribbons based method for designing molecular thermoelectric device. ADVANTAGE - The method combines the non-balanced green function with principle calculation by using the porphyrin and graphene nanoribbons as research object and constructs the molecular thermoelectric device with excellent performance. DESCRIPTION OF DRAWING(S) - The drawing shows a flowchart illustrating a porphyrin and graphene nanoribbons based method for designing molecular thermoelectric device. (Drawing includes non-English language text) Step for investigating effects of molecular thermoelectric devices formed by porphyrin and different types of graphene nanoribbons (S101) Step for calculating electronic energy band, a phonon spectrum and thermoelectric energy conversion properties (S102) Step for analyzing influence of interaction between chains and summarizing change rules (S103) Step for incorporating optimal doping positions and formation energies and summarizing influence of different doping on thermoelectric energy conversion properties (S104)