Enhanced thermoelectric figure of merit in graphene nanoribbons by creating a distortion and transition-metal doping

Thermoelectric (TE) materials have the exceptional ability to directly convert waste heat into electricity and theoretical studies-based guidance is an effective way to investigate high-performance nanostructured TE materials throughout a range of temperatures. Herein, we studied the influence of distortion and transition metal (TM) atoms (V, Cr, Co and Pt) on the electronic and TE properties of armchair graphene nanoribbons (AGNRs) at various temperatures. The results showed that TM-doping and distortion might significantly alter the electronic structure of AGNRs. The band gap and valence band convergence are reduced as a result of the synergistic effect. A higher TE figure of merit results from a combination of decreased heat conductivity and increased electrical conductivity brought about by the electronic structural change. This study proposes that by doping and distortion-induced TE characteristics engineering of AGNR, high-performance nanostructured TE materials may be produced that have a wide range of TE applications.