当前位置：
X-MOL 学术
›
ACS Appl. Mater. Interfaces
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Two Isomeric Azulene-Decorated Naphthodithiophene Diimide-based Triads: Molecular Orbital Distribution Controls Polarity Change of OFETs Through Connection Position.
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2020-04-06 , DOI: 10.1021/acsami.0c04552
Huijuan Ran 1 , Xuewei Duan 1 , Rong Zheng 1 , Fuli Xie 1 , Lijuan Chen 1 , Zhen Zhao 1 , Ruijun Han 1 , Zheng Lei 1 , Jian-Yong Hu 1
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2020-04-06 , DOI: 10.1021/acsami.0c04552
Huijuan Ran 1 , Xuewei Duan 1 , Rong Zheng 1 , Fuli Xie 1 , Lijuan Chen 1 , Zhen Zhao 1 , Ruijun Han 1 , Zheng Lei 1 , Jian-Yong Hu 1
Affiliation
|
Altering the charge carrier transport polarities of organic semiconductors by molecular orbital distribution has gained great interest. Herein, we report two isomeric azulene-decorated naphthodithiophene diimide (NDTI)-based triads (e.g., NDTI-B2Az and NDTI-B6Az), in which two azulene units were connected with NDTI at the 2-position of the azulene ring in NDTI-B2Az, whereas two azulene units were incorporated with NDTI at the 6-position of the azulene ring in NDTI-B6Az. The two isomeric triads were excellently soluble in common organic solvents. Density functional theory calculations on the molecular orbital distributions of the triads reveal that the lowest unoccupied molecular orbitals are completely delocalized over the entire molecule for both NDTI-B2Az and NDTI-B6Az, indicating great potential for n-type transport behavior, whereas the highest occupied molecular orbitals are mainly delocalized over the entire molecule for NDTI-B2Az or only localized at the two terminal azulene units for NDTI-B6Az, implying great potential for p-type transport behavior for the former and a disadvantage of hole carrier transport for the latter. Under ambient conditions, solution-processed bottom-gate top-contact transistors based on NDTI-B2Az showed ambipolar field-effect transistor (FET) characteristics with high electron and hole mobilities of 0.32 (effective electron mobility ≈0.14 cm2 V-1 s-1 according to a reliability factor of 43%) and 0.03 cm2 V-1 s-1 (effective hole mobility ≈0.01 cm2 V-1 s-1 according to a reliability factor of 33%), respectively, whereas a typically unipolar n-channel behavior is found for a film of NDTI-B6Az with a high electron mobility up to 0.13 cm2 V-1 s-1 (effective electron mobility ≈0.06 cm2 V-1 s-1 according to a reliability factor of 43%). The results indicate that the polarity change of organic FETs based on the two isomeric triads could be controlled by the molecular orbital distributions through the connection position between the azulene unit and NDTI.
中文翻译：
两个基于异丁二烯装饰的萘二噻吩萘二酰亚胺的三合一：分子轨道分布通过连接位置控制OFETs的极性变化。
通过分子轨道分布改变有机半导体的电荷载流子传输极性已经引起了极大的兴趣。在此，我们报道了两个同构的氮杂氮杂装饰的萘二噻吩二酰亚胺（NDTI）基三联体（例如NDTI-B2Az和NDTI-B6Az），其中两个氮杂单元在NDTI-中氮杂环的2位与NDTI连接B2Az，而NDTI在NDTI-B6Az中的the环的6位上有两个氮杂环丁烷单元。这两个异构的三单元组可很好地溶于常见的有机溶剂。关于三重轴分子轨道分布的密度泛函理论计算表明，对于NDTI-B2Az和NDTI-B6Az而言，最低的未占据分子轨道在整个分子上是完全脱位的，这表明n型转运行为具有巨大潜力，而最高占据分子轨道主要在NDTI-B2Az的整个分子上离域或仅在NDTI-B6Az的两个末端氮杂单元上定位，这意味着前者的p型传输行为具有很大的潜力，并且不利于空穴载流子传输对于后者。在环境条件下，基于NDTI-B2Az的固溶处理底栅顶部接触晶体管表现出双极性场效应晶体管（FET）特性，具有0.32的高电子和空穴迁移率（有效电子迁移率≈0.14cm2 V-1 s-1根据43％的可靠性系数）和0.03 cm2 V-1 s-1（根据33％的可靠性系数有效空穴迁移率≈0.01cm2 V-1 s-1），而典型的单极n沟道对于高电子迁移率高达0的NDTI-B6Az薄膜，发现其行为。13 cm2 V-1 s-1（根据43％的可靠性系数，有效电子迁移率≈0.06cm2 V-1 s-1）。结果表明，基于两个异构体三单元组的有机FET的极性变化可以通过氮杂单元与NDTI之间的连接位置的分子轨道分布来控制。
更新日期：2020-04-06
中文翻译：
两个基于异丁二烯装饰的萘二噻吩萘二酰亚胺的三合一：分子轨道分布通过连接位置控制OFETs的极性变化。
通过分子轨道分布改变有机半导体的电荷载流子传输极性已经引起了极大的兴趣。在此，我们报道了两个同构的氮杂氮杂装饰的萘二噻吩二酰亚胺（NDTI）基三联体（例如NDTI-B2Az和NDTI-B6Az），其中两个氮杂单元在NDTI-中氮杂环的2位与NDTI连接B2Az，而NDTI在NDTI-B6Az中的the环的6位上有两个氮杂环丁烷单元。这两个异构的三单元组可很好地溶于常见的有机溶剂。关于三重轴分子轨道分布的密度泛函理论计算表明，对于NDTI-B2Az和NDTI-B6Az而言，最低的未占据分子轨道在整个分子上是完全脱位的，这表明n型转运行为具有巨大潜力，而最高占据分子轨道主要在NDTI-B2Az的整个分子上离域或仅在NDTI-B6Az的两个末端氮杂单元上定位，这意味着前者的p型传输行为具有很大的潜力，并且不利于空穴载流子传输对于后者。在环境条件下，基于NDTI-B2Az的固溶处理底栅顶部接触晶体管表现出双极性场效应晶体管（FET）特性，具有0.32的高电子和空穴迁移率（有效电子迁移率≈0.14cm2 V-1 s-1根据43％的可靠性系数）和0.03 cm2 V-1 s-1（根据33％的可靠性系数有效空穴迁移率≈0.01cm2 V-1 s-1），而典型的单极n沟道对于高电子迁移率高达0的NDTI-B6Az薄膜，发现其行为。13 cm2 V-1 s-1（根据43％的可靠性系数，有效电子迁移率≈0.06cm2 V-1 s-1）。结果表明，基于两个异构体三单元组的有机FET的极性变化可以通过氮杂单元与NDTI之间的连接位置的分子轨道分布来控制。
京公网安备 11010802027423号