The computation of charge transport in electrode–molecule–electrode systems yields a range of electronic and thermoelectric characteristics appropriate for the advancement of molecular electronics. A study on charge transport through radially \(\pi \) -conjugated molecules like cycloparaphenylene shows potential applications as molecular devices both theoretically and experimentally. Inspired by previous research, radially \(\pi \) -conjugated molecules [n]cyclothiophenes (n = 6,8,10) and [n]cyclophenylenethienylenes (n = 4,5,6) have been coupled to metallic electrodes to study the current–voltage (I–V) characteristic curves and thermoelectric properties using non-equilibrium Green’s function technique. The I–V characteristic curve for the device with [10]cyclothiophene exhibits the effect of negative differential resistance under forward and reverse applied bias voltage. The transmission spectrum, partial device density of states, molecular-projected self-consistent Hamiltonian eigenstate, transmission eigenstate, and local density of states calculations provide a thorough analysis of the aforementioned effect present in these devices. Moreover, calculations of the Seebeck coefficient in molecular devices with [4]cyclophenylenethienylene and [10]cyclothiophene were found to serve as high-performance thermoelectric devices in comparatively high and room temperature, respectively.
Graphical Abstract
