Study On Energy Level Structure And Photoelectric Properties Of Organic Semiconductor Materials

With the development of quantum mechanics,researchers are able to conduct further in-depth research on the properties of traditional organic semiconductors.The traditional energy level theory of organic semiconductors still uses the energy band theory of inorganic semiconductors,but there is a huge difference between the molecular structure of organic semiconductors and the atomic structure of inorganic semiconductors.The energy level structure and conjugation effect caused by such a difference,and The differences in properties including mobility,fluorescence quantum efficiency,etc.are huge.This paper hopes to explore the differences through quantum mechanical calculations and experimental tests.1)This paper synthesized a series of organic semiconductor materials(PFP1,PFP2,BP1,PhORPh1,ORPh2,ORThi2,ORPhCN2,ORPhF2),through experimental testing and theoretical calculation methods,their ultraviolet absorption and emission spectra were obtained.Based on this,their energy level structure is studied.This thesis first tested the ultraviolet absorption and emission spectra of materials(PFP1,PFP2,BP1,PhORPh1,ORPh2,ORThi2,ORPhCN2,ORPhF2,PhCN2)in the solution state by experimental testing methods,and then used quantum computing software to simulate Based on the absorption and emission spectra of these materials,by comparing the experimental and calculated spectra,the types of their energy level transitions,electron cloud transfer trends,etc.are analyzed,and it is proved that the Kasha rule is also applicable to the pyrene-fluorene type materials.2)On the basis of the synthesis in the previous chapter,this thesis has carried out further research on these organic semiconductor materials.This thesis tested their fluorescence quantum efficiency by two different methods;Mobility,and calculated their reorganization energy using quantum software.On the basis of these data,this paper conducted a series of exploration and analysis,and got some meaningful results.3)In this paper,Gaussian 09 and other calculation software are used to study the ?-?super-conjugation phenomenon in triindene derivatives,and quantitatively explore the different energy states of ?-? super-conjugation effect on molecules from the microscopic level.The effect of the electronic excitation transitions of the ions;the single-point energies of the four triindene derivative materials in different conformations were calculated,their glass transition temperatures were measured,and the glass structure of organic semiconductor materials with different group structures was discussed Effect of transition temperature.