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High Intrinsic Thermal Conductivity of Polythiophene by Reducing Steric Hindrance and Enhancing p‐π Conjugation
Author(s) -
Zheng Haoting,
Wu Kun,
Chen Weilong,
Nan Bingfei,
Qu Zhencai,
Lu Mangeng
Publication year - 2021
Publication title -
macromolecular chemistry and physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.57
H-Index - 112
eISSN - 1521-3935
pISSN - 1022-1352
DOI - 10.1002/macp.202000418
Subject(s) - polythiophene , steric effects , crystallinity , polymer , polymerization , dihedral angle , materials science , polymer chemistry , side chain , conductivity , thermal conductivity , copolymer , chemical engineering , chemistry , conductive polymer , composite material , molecule , organic chemistry , hydrogen bond , engineering
A series of copolymers of poly3‐alkylthiophene (PTm) with different side chain lengths and copolymers of 3‐butylthiophene and 3‐butoxythiophene (PTDx) with different ratios are synthesized by oxidative polymerization. As the length of the side chain decreases, WAXD patterns of PTm show an increase in crystallinity. An increment of 50% in thermal conductivity is observed and the maximum thermal conductivity reaches to 0.320 Wm –1 K –1 . For PTDx, as the proportion of 3‐butoxythiophene increases, the UV spectrum appears red‐shifted, indicating an enhanced degree of p‐π conjugation. The thermal conductivity of PTDx is increased from 0.340 to 0.374 Wm –1 K –1 , which is around twice that of traditional thermoplastics. Molecular dynamics (MD) is used to simulate the changes in the volume and dihedral angle overlap of the polymer at different temperatures, and achieves the same result as the experiment. MD simulations and experimental measurements have shown that reducing steric hindrance and enhancing p‐π conjugation can increase the thermal conductivity of the polymer. Young's modulus of PTDx (around 1.86 GPa) is lower than that of conventional plastics, and its flexibility makes it more versatile.