Development Of Simulation Software For Organic Photoelectronic Semiconductors And Its Application In N-type Wide Band-gap Electron Transport Materials

Theoretical simulation is an effective way to study the physics of organic semiconductor devices.At present,there is no commercial simulation software for organic semiconductor device physics in China.To solve this problem,this study is mainly devoted to the development of an organic semiconductor device physics simulation software with independent software copyright,and on this basis,the combination of experiment and theory research work.Firstly,based on the relevant theories of carrier transport in organic semiconductor materials,the microphysical processes of organic semiconductor materials involved in the simulation software of carrier injection,carrier transport and loss are described.Secondly,based on these theories,the mathematical expressions of these physical theories are processed by combining the characteristics of computer calculation.In this part,the Maxwell equations involved are linearized,then the related physical process model is introduced,and the expressions of these models are linearized,so as to establish the mathematical model needed for writing software.Then,it is clarified that the core calculation method used by the program is the iterative method.By combining these modules,a simulation software for photoelectric characteristics of organic semiconductor devices is developed.Finally,use the program on several common carrier transport in organic semiconductor devices the situation to carry on the simulation,demonstrates the use of the application of organic semiconductor device modeling and quantitative analysis of the related process,and according to the simulation results,the organic semiconductor devices the micro and macro physical model of relationships between physical properties are analyzed.On this basis,two kinds of wide-bandgap pyridine small molecular organic semiconductor materials,2,4,6-tri [3-(pyridyl)phenyl]-1,3,5-triazine(TmPyTZ)and 2,4,6-tri [3-(3-pyridyl)phenyl] pyridine(TmPyPY),were taken as examples for experimental study.It is found that the electron transport capacity of TmPyTZ is obviously better than that of TmPyPY,and the voltammetric characteristic curve of TmPyTZ has smaller slope,temperature dependent effect and hysteresis phenomenon.Through theoretical simulation,the key physical parameters determining the electron transport capacity of the two materials are obtained.The results show that the mobility of the two materials is relatively close,but in TmPyPy,the distribution of electron trap states is wider,and the density of electron trap is higher,which is the main reason why the electron transport capacity of TmPyPy is weaker than that of TmPyTZ.