Exploring the thermoelectric properties of two-dimensional organic conjugated polymers with Dirac cone-like electronic structures

Abstract

As global energy demands increase and environmental issues intensify, the development of efficient and environmentally friendly thermoelectric materials has become an urgent need. This study explores the thermoelectric properties of two-dimensional (2D) organic conjugated polymers with Dirac cone-like structures, which have attracted considerable attention due to their exceptional electronic properties and tunable structures. Through theoretical calculations, the electronic structures and thermoelectric transport properties of six 2D conjugated polymers were analyzed. The study demonstrates that the thermoelectric performance can be significantly enhanced by selecting specific central atoms and bridging functional groups, with the best-performing polymer achieving a thermoelectric figure of merit (ZT) of 1.15 at 300 K. Furthermore, this study introduces research on heterostructures of carbonyl-bridged triphenylamine (CTPA) and triphenylborane (CTPB) polymers, which exhibit outstanding carrier mobility, further confirming the immense potential of Dirac cone-like 2D organic conjugated polymers as high-performance thermoelectric materials. This research not only deepens the understanding of the thermoelectric properties of such materials but also provides valuable scientific guidance for the development of the next generation of efficient thermoelectric materials.