Selective Transmission of Phonons in Molecular Junctions with Nanoscopic Thermal Baths

摘要: A fundamental problem for thermal energy harvesting is the development of atomistic design strategies smart nanodevices and nanomaterials that can be used to selectively transmit heat. We carry out here an extensive computational study demonstrating heterogeneous molecular junctions, consisting wires bridging two different nanocontacts, act as a selective phonon filter. The most important finding appearance gaps on transmittance spectrum, which are strongly correlated properties vibrational spectrum specific species in junction. filtering effect results from delicate interplay between intrinsic structure chains Debye cutoffs nanoscopic electrodes baths.