芴基张力半导体结构和光电性质的理论研究
Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors
摘要
Abstract
[4]Cyclo-9,9-dimethyl-2,7-fluorenylene ([4]CF) was used as a model compound to explore the steric strain effect on the structures and photoelectrical properties of materials.A series of strained cyclic polyfluorene materials,[n]CFs (n =3-8),was designed.It was found that the strain energy decreased and the energy gap increased as the number of n and ring diameter increased.The ionization potential and electronic affinity tended to increase and decrease as the strain energy decreased at the same number of [n]CFs,respectively.With a balance between hole and electron reorganization energies in the system,these compounds demonstrated great potential as ambipolar materials.It was also found that [n]CFs showed an obvious blue shift in their emission spectra wavelengths (,λem2) as the strain energy decreased.Steric strain provides a powerful tool for the design of multifunctional semiconductors in organic optoelectronics.关键词
芴类材料/有机半导体/张力大环/光电性质/密度泛函理论计算Key words
Fluorene material/Organic semiconductor/Strained macrocycle/Opto-electronic property/Density functional theory calculation分类
化学化工引用本文复制引用
刘玉玉,李杰伟,薄一凡,杨磊,张效霏,解令海,仪明东,黄维..芴基张力半导体结构和光电性质的理论研究[J].物理化学学报,2017,33(9):1803-1810,8.基金项目
The project was supported by the National Natural Science Foundation of China (U1301243,2150314,21602111),Doctoral Fund of Ministry of Education of China (20133223110007),Natural Science Foundation of Jiangsu Province of China (BM2012010,BK20150832),Program for Postgraduates Research Innovation in University of Jiangsu Province,China (CXZZ13_0470),Nanjing University of Post and Telecommunications,China (NY214176,NY215172,NY217082,2016XSG03),Synergetic Innovation Center for Organic Electronics and Information Displays and Excellent Science and Technology Innovation Team of Jiangsu Higher Education Institutions,China (2013),the Priority Academic Program Development of Jiangsu Higher Education Institutions.国家自然科学基金(U1301243,2150314,21602111),教育部高等学校博士点专项科研基金项目(20133223110007),江苏省自然科学基金(BM2012010,BK20150832),江苏省高校研究生科研创新计划(CXZZ13_0470),南京邮电大学(NY214176,NY215172,NY217082,2016XSG03),江苏省有机电子与信息显示协同创新中心,江苏省高等学校优秀科技创新团队,江苏省高校优势学科建设工程资助项目 （U1301243,2150314,21602111）
