Tuneable thermal expansion of poly (3,4-ethylenedioxythiophene) polystyrene sulfonate
Tuneable thermal expansion of poly (3,4-ethylenedioxythiophene) polystyrene sulfonate
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DOI：
10.1088/1361-648x/aafdda
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发表时间：
2019-01
期刊：
影响因子：
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通讯作者：
D. Music;Loay Elalfy
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文献类型：
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作者：
D. Music;Loay Elalfy
采用密度泛函理论和Debye-Grüneisen模型计算了聚（3，4-乙撑二氧噻吩）和聚苯乙烯磺酸盐（PEDOT：PSS）混合物的线性热膨胀系数。线性热膨胀系数是微电子和能量器件的热管理（热导率、热应力和热疲劳）中的关键因素，是共轭聚合物PEDOT：PSS系统的常见应用。在室温下获得的53 × 10−6 K−1的值可以根据电子结构分析合理化。PEDOT和PSS单元通过PEDOT中的S和PSS中的H之间的偶极-偶极相互作用键合。苯环（PSS）或噻吩（PEDOT）中的C-C键比S-H键强13倍。通过对PSS进行去质子化，调节S-H键的布居数，可使线性热膨胀系数提高57%。这允许在尖端设备中调整PEDOT：PSS的热性能。
Linear coefficient of thermal expansion is calculated for a mixture of poly(3,4-ethylenedioxythiophene) and polystyrene sulfonate (PEDOT:PSS) using density functional theory and the Debye–Grüneisen model. The linear coefficient of thermal expansion is a key factor in thermal management (thermal conductivity, thermal stress and thermal fatigue) of microelectronic and energy devices, being common applications of the conjugated polymeric PEDOT:PSS system. The obtained value of 53 × 10−6 K−1 at room temperature can be rationalised based on the electronic structure analysis. The PEDOT and PSS units are bonded by a dipole–dipole interaction between S in PEDOT and H in PSS. A C–C bond in a benzene ring (PSS) or thiophene (PEDOT) is up to 13 times stronger than the S–H bond. By adjusting the population of the S–H bonds by deprotonating PSS, the linear coefficient of thermal expansion can be enhanced by 57%. This allows for tuning the thermal properties of PEDOT:PSS in cutting-edge devices.