Designing method for molecular thermoelectric device based on porphyrin and graphene nanoribbons

The invention belongs to the technical field of designing of molecular thermoelectric devices, and discloses a designing method for a molecular thermoelectric device based on porphyrin and graphene nanoribbons. The invention aims at solving the influence of molecular thermoelectric devices formed in different connection modes on thermoelectric energy conversion performance. According to the method, microstructures constructed by different porphyrins and graphene nanoribbons under tensile strain and shear strain are established, and electron energy bands, phonon spectra and heat transport properties after strain are calculated; the influence of inter-chain interaction on the electron energy bands and phonon structures are analyzed, and change rules are summarized; and optimal doping positions and formation energy corresponding to different elements and different concentrations thereof are taken into consideration during doping of the microstructures constructed by the porphyrins and the graphene nanoribbons, a