Charge Transport Properties of tetrabenzoheptacene: The Effects of nitrogen and Phenyl Substitutions
作者单位：Key Laboratory for Macromolecular Science of Shaanxi ProvinceSchool of Chemistry ＆ Chemical EngineeringShaanxi Normal University
会议名称：《中国化学会第29届学术年会》
会议日期：2014年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
基 金：supported by the Natural Science Foundation of China (No.21173139)
关 键 词：Density functional theory Charge transport tetrabenzoheptacene
摘 要：The current work has investigated computationally the phenyl substituent and nitrogen doping effects on the electronic properties and charge transport parameters for tetrabenzoheptacene（TTBH）by means of density functional theory（DFT）calculations at the B3LYP/6-31G（d,p）*** show the nitrogen doping remarkably lowers the HOMO and LUMO levels,and favors the electron injection,while the phenyl substitution increases HOMO and *** addtion,calculated results also reveal that the nitrogen doping can largely decrease the hole reorganization energy,while the phenyl substitution tends to increasing *** with obtained electronic couplings,it is found that due to the steric effect of phenyl substitution,the largest Ve and Vh values are remarkable small in Ph-TTBH crystal,3.76 and 5.06 *** on predictedμvalues,TTH is found to prefer transporting holes（2.67cm2V-1s-1）,while TTBH favors electron transport（2.11cm2V-1s-1）.