Thermoelectric phenomena in chemically synthesized graphene nanoribbons with substitution atoms and functional groups

Abstract

AbstractWe analyze theoretically electronic, magnetic, and thermoelectric properties of narrow carbon polymers. Such nanoribbons, which can be obtained chemically via bottom‐up approach from the appropriate monomers, may exhibit extremely interesting properties from application point of view if modified with substitution Al/N atoms or functionalized with NOCH3 group. Our investigations, based on ab initio calculations, show that such modification may considerably narrow the bandgap with respect to pristine structures. Also, magnetic moments ordered ferromagnetically can be generated along modified edges, which results in the spin dependent band structure giving rise to remarkable spin effects, giving strongly enhanced spin Seebeck coefficient. These results suggest that modified polymeric graphene nanoribbons would have a great potential for applications in spintronic devices.