Keywords: 
• 苯并菲 /
• 电荷传输 /
• 三唑 /
• 环戊烯

Abstract: Charge transport is one of the most important properties in organic electronic materials.On the basis of Marcus theory,the charge-transfer is the course of electron-electron interaction and electron-phonon interaction,and the greater the electron-phonon interaction coupling strength,the greater the reorganization energy is,which is not conducive to the charge transport.The greater the electron-electron interaction coupling strength,the greater the charge transfer matrix element is,which is beneficial to the charge transport.Charge transport properties of triphenylene derivative discogens molecules with a 1,2,3-triazole,1,2,4-triazole or 1, 2,3-trinitrogen-2,3- cyclopenten side chain are investigated computationally.The results show that the electronic mobility and the hole mobility of 1,2,3-triazole triphenylene derivative are nearly equal,and the rate constant is 2×10~（120 s~（-1）.The hole transfer rate constant of the 1,2,4-triazole triphenylene derivative molecules is 5×10~（120 s~（-1）,which is ten times higer than the electronic transfer rate constant.Triphenylene containing 4,5-dihydro-1,2,3-triazole has better electronic mobility but smaller hole mobility than triphenylene discogens containing 1,2,3-triazole or 1,2,4-triazole,and the electronic mobility is 3×10~（12） s~（-1）,which is equal to ten times of the hole mobility.The hole transfer or electron transfer rate of the target molecules is affected mainly by the transfer matrix element,in other words,electron-electron interaction coupling strength determines the magnitude of mobility rate variation.