Exotic thermoelectric properties of coronene-cyclobutadienoid graphene nanoribbons

Abstract: Thermoelectric materials traditionally incorporate heavy metals to achieve low lattice thermal conductivity. However, elements such as Te, Bi, and Pb are costly and pose environmental hazards. In this study, we introduce a novel design strategy for thermoelectric materials, focusing on room-temperature, light-element, and high-ZT materials such as coronene-cyclobutadienoid graphene nanoribbons (cor4GNRs). This material demonstrates a ZT value exceeding 2.1, attributed to its exceptionally low phonon thermal conductivity resulting from its unique edge structure. Importantly, its electrical conductance and Seebeck coefficient remain relatively high and nearly unaffected by the edge structure. This distinct behavior in phonon and electronic transport properties leads to a remarkably high ZT value. Additionally, we discover that applying strain can significantly reduce phonon thermal conductivity, potentially increasing the ZT value to over 3.0. Our findings provide innovative insights for the design and application of advanced thermoelectric materials.