Tunable thermal conductivity of π-conjugated two-dimensional polymers

Ma, Hao; O'Donnel, Erica; Tian, Zhiting

doi:10.1039/c8nr02994f

Tunable thermal conductivity of π-conjugated two-dimensional polymers

Journal Article · 01 January 2018 · Nanoscale

DOI:https://doi.org/10.1039/c8nr02994f· OSTI ID:1565680

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Department of Mechanical Engineering; Virginia Tech; Blacksburg; USA
Department of Mechanical Engineering; Virginia Tech; Blacksburg; USA; Macromolecules Innovation Institute

Two-dimensional (2D) polymers are organic analogues of graphene. Compared to graphene, 2D polymers offer a higher degree of tunability in regards to structure, topology, and physical properties. The thermal transport properties of 2D polymers play a crucial role in their applications, yet remain largely unexplored. Using the equilibrium molecular dynamics method, we study the in-plane thermal conductivity of dubbed porous graphene that is comprised of π-conjugated phenyl rings. In contrast to the conventional notion that π-conjugation leads to high thermal conductivity, we demonstrate, for the first time, that π-conjugated 2D polymers can have either high or low thermal conductivity depending on their porosity and structural orientation. The underlying mechanisms that govern thermal conductivity were illustrated through phonon dispersion. The ability to achieve two orders of magnitude variance in thermal conductivity by altering porosity opens up exciting opportunities to tune the thermal transport properties of 2D polymers for a diverse array of applications.

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1565680

Journal Information:: Nanoscale, Vol. 10, Issue 29; ISSN 2040-3364

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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