TY - JOUR
T1 - Selective Transmission of Phonons in Molecular Junctions with Nanoscopic Thermal Baths
AU - Medrano Sandonas, Leonardo
AU - Rodríguez Méndez, Álvaro
AU - Gutierrez, Rafael
AU - Ugalde, Jesus M.
AU - Mujica, Vladimiro
AU - Cuniberti, Gianaurelio
N1 - Funding Information:
L.M.S. thanks to the Deutscher Akademischer Austauschdienst (DAAD) for financial support. A.R.M. thanks to the National Council of Science and Technology (CONACYT) for the scholarship granted towards his Master’s studies. This work has also been partly supported by the German Research Foundation (DFG) within the Cluster of Excellence “Center for Advancing Electronics Dresden”. V.M. acknowledges financial support from the DRESDEN Fellowship Programme. We acknowledge the Center for Information Services and High Performance Computing (ZIH) at TU Dresden for providing computational resources.
Publisher Copyright:
Copyright © 2019 American Chemical Society.
PY - 2019/4/18
Y1 - 2019/4/18
N2 - A fundamental problem for thermal energy harvesting is the development of atomistic design strategies for smart nanodevices and nanomaterials that can be used to selectively transmit heat. We carry out here an extensive computational study demonstrating that heterogeneous molecular junctions, consisting of molecular wires bridging two different nanocontacts, can act as a selective phonon filter. The most important finding is the appearance of gaps on the phonon transmittance spectrum, which are strongly correlated to the properties of the vibrational spectrum of the specific molecular species in the junction. The filtering effect results from a delicate interplay between the intrinsic vibrational structure of the molecular chains and the different Debye cutoffs of the nanoscopic electrodes used as thermal baths.
AB - A fundamental problem for thermal energy harvesting is the development of atomistic design strategies for smart nanodevices and nanomaterials that can be used to selectively transmit heat. We carry out here an extensive computational study demonstrating that heterogeneous molecular junctions, consisting of molecular wires bridging two different nanocontacts, can act as a selective phonon filter. The most important finding is the appearance of gaps on the phonon transmittance spectrum, which are strongly correlated to the properties of the vibrational spectrum of the specific molecular species in the junction. The filtering effect results from a delicate interplay between the intrinsic vibrational structure of the molecular chains and the different Debye cutoffs of the nanoscopic electrodes used as thermal baths.
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U2 - 10.1021/acs.jpcc.8b11879
DO - 10.1021/acs.jpcc.8b11879
M3 - Article
AN - SCOPUS:85064338979
SN - 1932-7447
VL - 123
SP - 9680
EP - 9687
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 15
ER -