📝 SummarXiv

Abstract

Harnessing the quantum coherence and tunability of molecular-scale structures, we theoretically explore thermoelectric transport in ring-shaped molecular junctions featuring dimerized hopping integrals. By engineering alternating strong and weak bonds in both staggered and non-staggered configurations, we reveal a marked transmission asymmetry that drives a substantial enhancement in the thermoelectric figure of merit, ZT. To further steer transport behavior, we introduce controlled aperiodicity via site-energy modulations in unit cell format governed by the Aubry-Andr\'e-Harper (AAH) potential, a quasiperiodic landscape that enables tunable localization-delocalization transitions. This interplay between hopping dimerization and AAH-type disorder gives rise to energy filtering effects and a rich spectrum where extended and critical states coexist, amplifying the Seebeck coefficient while preserving finite electrical conductance. Through a comprehensive non-equilibrium Green's function analysis, we uncover how key device parameters, including disorder strength, dimerization amplitude, and lead-ring connectivity, collectively shape transport characteristics. Notably, asymmetric lead couplings are shown to enhance performance by leveraging quantum interference pathways. Our findings highlight a robust design strategy for optimizing nanoscale thermoelectric functionality, providing actionable insights for experimental realization in molecular electronic platforms.