In this work, we use the DFT calculation to investigate the photophysical properties of three compound organic light-emitting diodes. These new compounds based on thiophene, oxadiazole, and TPA, whose structure is donor-π-acceptor (D-π-A). To investigate the relationship between the structures and properties optic of these electroluminescent materials we optimize the ground state and the excited state to determine the relationship between the geometrical and optical properties. The calculation of ionization potential and electronic affinity shows that the D2 molecule has the lowest value of IP. The molecule D2 has the highest value for λ_total. These results show that the electron transport capacity is less than the hole transport capacity. This calculation shows that the compounds with PA structure own interesting characteristics in terms of IP, AE and reorganization energy. Thus, that these compounds present the best performance for electroluminescence devices. The emission properties show that the compounds can be used as blue and yellow emitters electroluminescent.

在这项工作中，我们使用DFT计算来研究三种复合有机发光二极管的光物理性质。这些基于噻吩，恶二唑和TPA的新化合物，其结构为施主-π-受体（D-π-A）。为了研究这些电致发光材料的结构和光学性质之间的关系，我们优化了基态和激发态，以确定几何性质和光学性质之间的关系。电离势和电子亲和力的计算表明，D2分子的IP值最低。分子D2的_总λ值最高。这些结果表明，电子传输能力小于空穴传输能力。该计算表明，具有PA结构的化合物在IP，AE和重组能方面具有有趣的特征。因此，这些化合物对于电致发光器件表现出最佳性能。发射性能表明该化合物可用作蓝色和黄色发射体电致发光。