First principle calculations have been performed to study the carrier type and transport characteristics of unsubstituted and substituted S,N-heteroacene molecules with different conjugation lengths. It has been revealed that the unsubstituted conjugated heteroacenes are mainly hole conducting while substitution at both ends by strong electron withdrawing dicyanovinylene (DCV) groups turn them into electron conducting materials. This opens an easy possibility of obtaining pair of hole and electron transporting materials in the series of S,N-heteroacenes by simple chemical functionalization.

中文翻译：

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S，N-杂并苯分子连接中取代诱导的载流子转换：第一个原理分析

已经进行了第一原理计算，以研究具有不同共轭长度的未取代和取代的S，N-杂并苯分子的载流子类型和传输特性。现已发现，未取代的共轭杂苯烃主要是空穴传导的，而在两端被强吸电子的二氰基亚乙烯基（DCV）基团取代则将它们转变成电子传导材料。这提供了通过简单的化学官能化获得一系列S，N-杂并十六烷中的空穴和电子传输材料对的容易的可能性。