中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study
作者: Chai, Shuo1, 2;  Huang, Jin-Dou2, 3
关键词: Mobility ;  Halogenated substituent ;  Organic semiconductors ;  Intermolecular interaction ;  Molecular packing
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2015-10-01
DOI: 10.1016/j.comptc.2015.07.008
卷: 1069, 页:48-55
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The electronic and charge transport properties of the derivatives based on tetracene with aryl and halogenated aryl substituents have been investigated theoretically. This kind of functionalization is demonstrated to have a significant effect to stabilize the molecular orbital, densify the molecular packing, enhance the electronic coupling, and further lead to a high mobility, though it would also cause some increases in the reorganization energy. The packing modes of FPPT and PPT crystals are analyzed in details and effective coupling projected areas are put forward to understand the intermolecular interactions. Interestingly, FPPT is found to have a well-ordered packing as well as the improved hole mobility of 4.67 cm(2) V-1 s(-1). In addition, the contributions of different frequencies of vibration to the total reorganization energies are also discussed with the normal mode analysis. This study clarifies the halogenated substituent effect on transport properties and provides the guide for molecular design of novel functional materials. (C) 2015 Elsevier B.V. All rights reserved.
关键词[WOS]: FIELD-EFFECT TRANSISTORS ;  THIN-FILM TRANSISTORS ;  DENSITY-FUNCTIONAL THEORY ;  HOLE MOBILITIES ;  PERFORMANCE ;  DERIVATIVES ;  PENTACENE ;  POLYTHIOPHENE ;  TETRACENE ;  ENERGIES
语种: 英语
WOS记录号: WOS:000360868400007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146508
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Dalian Nationalities Univ, Sch Phys & Mat Engn, Dalian 116600, Peoples R China

Recommended Citation:
Chai, Shuo,Huang, Jin-Dou. Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2015,1069:48-55.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Chai, Shuo]'s Articles
 [Huang, Jin-Dou]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Chai, Shuo]‘s Articles
 [Huang, Jin-Dou]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace