Electronic polarization in dipolar organic molecular semiconductors:The case study of 1,2,3,4-tetrafluoro-6,7-dimethylnaphthalene crystal

作     者：Xiaoyi Ma Yuanping Yi Xiaoyi Ma;Yuanping Yi

作者机构：Beijing National Laboratory for Molecular SciencesCAS Key Laboratory of Organic SolidsCAS Research/Education Center for Excellence in Molecular SciencesInstitute of ChemistryChinese Academy of SciencesBeijing 100190China University of Chinese Academy SciencesBeijing 100049China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2020年第31卷第3期

页      面：797-800页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 081704[工学-应用化学] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：support from the Ministry of Science and Technology of China(No.2017YFA0204502) the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB12020200) 

主　　题：Electronic polarization Dipolar Organic semiconductors Charge transport Polarizable force field 

摘      要：Electronic polarization has an important impact on the site energies of charge carriers that play a key role in determining the charge transport in organic *** molecules have strong intermolecular interactions and widespread applications in organic *** r,compared with nonpolar organic semiconductors,electronic polarization for dipolar systems has been rarely ***,taking 1,2,3,4-tetrafluoro-6,7-dimethylnaphthalene as representative,we have calculated the electronic polarization energies of dipolar organic molecular crystals by means of a polarizable forcefield ***,our results point to that the polarization energies for this dipolar system are similar to those of nonpolar *** addition,theπ-πstack contributes only about 30%~40%to the total polarization energy,thus the polarization effects along the three dimensions should be treated equally even for the one-dimensional stacking crystals.