ABSTRACT
Many impressive results have been achieved in the researches and developments of luminescent chromophore materials by combining experimental synthesis and characterization with the cooperative theoretical calculation. However, the existing theoretical studies are usually based on the intrinsic properties of isolated molecules and extend their properties to the whole molecular material directly, which will lead to the persistence of errors and affect the computational design of molecular materials with different morphology. Therefore, the study of multimolecular systems needs to further consider the environmental effects on molecules. This work is based on the calculation of a series of crystalline Ir(III) complexes under background charge conditions to reveal how the surrounding charge affects the photophysical properties of a series of transition metal Ir(III) complex materials. Through this method, the study of crystalline complexes is found to be more authentically reproduced the charge transfer state, energy level, and reorganization energy, etc., and shows the changes of luminescence characteristics and efficiency. The change of the electronic structure of the target molecule would be characterized more comprehensively, thus obtaining more accurate results for the excited states properties of molecular materials.
