Anisotropic charge carrier transport of optoelectronic functional selenium‐containing organic semiconductor materials. Issue 10 (11th January 2020)

• Record Type: Journal Article
• Authors: Zheng, Daoyuan; Guo, Yurong; Zhang, Mingxing; Feng, Xia; Zhu, Lina; Qiu, Lijuan; Jin, Xiaoning; Zhao, Guangjiu
• Is Part Of: Journal of computational chemistry. Volume 41:Issue 10(2020)
• Page Start: 976
• Page End: 985
• Publication Date: 2020-01-11
• Subjects: anisotropic mobility -- charge carrier -- charge transport -- organic semiconductors -- reorganization energy -- selenization strategy; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.26145
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract: Organic semiconductors (OSCs) materials are currently under intense investigation because of their potential applications such as organic field‐effect transistors, organic photovoltaic devices, and organic light‐emitting diodes. Inspired by the selenization strategy can promote anisotropic charge carrier migration, and selenium‐containing compounds have been proved to be promising materials as OSCs both for hole and electron transfer. Herein, we now explore the anisotropic transport properties of the series of selenium‐containing compounds. For the compound containing SeSe bond, the SeSe bond will break when attaching an electron, thus those compounds cannot act as n‐type OSCs. About the different isomer compounds with conjugated structure, the charge transfer will be affected by the stacking of the conjugated structures. The analysis of chemical structure and charge transfer property indicates that Se‐containing materials are promising high‐performance OSCs and might be used as p‐type, n‐type, or ambipolar OSCs. Furthermore, the symmetry of the selenium‐containing OSCs will affect the type of OSCs. In addition, there is no direct relationship between the R groups with their performance, whether it or not as p‐type OSCs or n‐types. This work demonstrates the relationship between the optoelectronic function and structure of selenium‐containing OSCs materials and hence paves the way to design and improve optoelectronic function of OSCs materials. Abstract : Selenium‐containing compounds were theoretically proved to be promising organic semiconductors (OSCs) materials both for hole and electron transfer. The charge transfer property indicates that Se‐containing materials are promising high‐performance OSCs and might be used as p‐type, n‐type or ambipolar OSCs. Those compounds show different anisotropic transport properties owing to the significant effect of side chain and crystal packing. The results of this work could hopefully be applied to design and screen high‐performances OSCs.