TY - JOUR
T1 - Charge transport properties in a series of five-ring-fused thienoacenes
T2 - A quantum chemistry and molecular mechanic study
AU - Zhang, Shou Feng
AU - Chen, Xian Kai
AU - Fan, Jian Xun
AU - Ren, Ai Min
N1 - Funding Information:
The authors thank Professors Wenping Hu and Runfeng Chen for fruitful discussions. This work is supported by the Natural Science Foundation of China (Nos. 20973078 and 21173099 ), and Special Funding to Basic Scientific Research Projects for Central Colleges as well as Graduate Innovation Fund of Jilin University (No. 20121029 ).
PY - 2013/2
Y1 - 2013/2
N2 - The charge transport properties in a series of five-ring-fused thienoacenes are detailedly investigated here. With both high 3-D hole mobilities and good oxidative stability, the thiophene-benzene alternate structures in series B should be better than other two series as p-type organic semiconductors. In addition, a theoretical explanation for the difference between experimental hole mobilities in B-3 and B-3- is provided based on crystal structure prediction. The role of dynamic disorder in C-3 is also investigated here and the results indicate that dynamic disorder plays a crucial role both in the 1-D and 2-D carrier transporting process.
AB - The charge transport properties in a series of five-ring-fused thienoacenes are detailedly investigated here. With both high 3-D hole mobilities and good oxidative stability, the thiophene-benzene alternate structures in series B should be better than other two series as p-type organic semiconductors. In addition, a theoretical explanation for the difference between experimental hole mobilities in B-3 and B-3- is provided based on crystal structure prediction. The role of dynamic disorder in C-3 is also investigated here and the results indicate that dynamic disorder plays a crucial role both in the 1-D and 2-D carrier transporting process.
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U2 - 10.1016/j.orgel.2012.12.001
DO - 10.1016/j.orgel.2012.12.001
M3 - Article
AN - SCOPUS:84872140258
SN - 1566-1199
VL - 14
SP - 607
EP - 620
JO - Organic Electronics: physics, materials, applications
JF - Organic Electronics: physics, materials, applications
IS - 2
ER -