基于苯并噻吩平面格的张力与重组能的理论研究  

Theoretical Study on the Strain Energy and Reorganization Energy Based on Planar Grid Benzothiophene

作　　者：彭辛哲 葛娇阳 王访丽 余国静 冉雪芹 周栋 杨磊[1] 解令海[1] PENG Xinzhe;GE Jiaoyang;WANG Fangli;YU Guojing;RAN Xueqin;ZHOU Dong;YANG Lei;XIE Linghai(State Key Laboratory for Organic Electronics and Information Displays,School of Materials Science and Engineering,Nanjing University of Posts&Telecommunications,Nanjing 210023,China;School of Flexible Electronics(Future Technologies),Nanjing Tech University,Nanjing 211816,China;College of Computer,Nanjing University of Posts and Telecommunications,Nanjing 210023,China)

机构地区：[1]南京邮电大学有机电子与信息显示国家重点实验室,材料科学与工程学院,南京210023 [2]南京工业大学柔性电子(未来技术)学院,南京211816 [3]南京邮电大学计算机学院,南京210023

出　　处：《高等学校化学学报》2023年第2期180-187,共8页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:21503114,21774061,61605090,61604076);南京邮电大学科学基金(批准号:NY215056,NY214176,NY215172,2016XSG03)资助。

摘　　要：有机半导体材料在有机发光二极管(OLED)、有机场效应晶体管(OFET)和有机太阳能电池(OSC)等领域应用广泛,但由于各类结构缺陷和迁移率较低,不利于载流子的传输.本文基于苯并噻吩设计并研究了一系列新型有机电荷传输纳米分子,利用密度泛函理论研究了分子轨道、电离能、电子亲和势、张力能和重组能等分子结构和电子性质;利用约化密度梯度函数和正规模式(NM)分析方法计算了分子内的弱相互作用和每个振动模式对重组能的贡献.结果表明,苯并噻吩格子化(形成四元格)之后,与其单体相比,分子的电子重组能降低了至少0.394 eV,空穴重组能降低了至少0.056 eV,证明格子化是降低重组能的一种有效策略.Organic semiconductor materials are widely used in organic light-emitting diodes(OLEDs),organic fieldeffect transistors(OFETs),and organic solar cells(OSCs),but they still have some defects,such as poor mobility,which are not conducive to electron transport.In this paper,a series of novel organic charge-transporting nanomole⁃cules were designed and studied based on benzothiophene.Then the molecular structure and electronic properties were studied by using density functional theory,such as molecular orbitals,electrostatic potential,ionization potential,electron affinity,and reorganization energy.Furthermore,intramolecular weak interactions and the contribution of each vibrational mode to the reorganization energy were estimated using non-covalent interaction(NCI)analysis and normal mode analysis,respectively.The results showed that the reorganization energy decreased with the increase of benzothiophene and gridization effect.Compared with the monomer,the electron and hole reorga⁃nization energies were reduced by at least 0.394,and 0.056 eV,respectively,which proves that gridization effect is an effective way to reduce the reorganization energy.

关 键 词：苯并噻吩 密度泛函理论 弱相互作用 重组能 电荷转移 

分 类 号：O641[理学—物理化学]