This work is supplying an in-depth investigation of the optical, electronic, and charge transfer properties for heteroatom effects on the starburst triphenylamine derivative, molecule WD8-c-1, which has been studied in our previous work. The geometry and relevant electronic properties of WD8-c-1 and its derivatives in ground state for photovoltaic applications were simulated by the B3LYP/6–31G (d,p) method. Their absorption spectra have been calculated at the TD-PBE0/6–31 + G (d,p) level. The results indicate that the oxygen and sulfur atom substituents affect the distributions of frontier molecular orbitals and energy gap of WD8-c-1 significantly. Moreover, the electron could transfer from excited sensitizer into the conduction band (CB) of TiO₂. The heteroatom substituent affect the absorption spectra of WD8-c-1 significantly. The hole transfer rates of WD8-c-1 and its derivatives are higher than that of N,N′-diphenyl-N,N′-bis(3-methlphenyl)-(1,1′-biphenyl)-4,4′-diamine (TPD) and WD8-c-1-S owns the smallest hole reorganization energy (λ_h) value among the investigated molecules. The introducing of heteroatom affect the short-circuit current density and open-circuit photovoltage properties of WD8-c-1 and its derivatives significantly.

这项工作正在深入研究杂原子对爆炸形三苯胺衍生物分子WD8- c -1的杂原子效应的光学，电子和电荷转移性质，这在我们之前的工作中已经进行了研究。通过B3LYP / 6–31G（d，p）方法，模拟了光伏应用中WD8- c -1及其衍生物在基态下的几何形状和相关的电子性能。它们的吸收光谱是在TD-PBE0 / 6–31 + G（d，p）水平上计算的。结果表明，氧和硫原子取代基影响WD8- c前沿分子轨道的分布和能隙-1明显。此外，电子可以从激发的敏化剂转移到TiO ₂的导带（CB）中。杂原子取代基显着影响WD8- c -1的吸收光谱。WD8- c -1及其衍生物的空穴传输速率高于N，N'-二苯基-N，N'-双（3-甲基苯基）-（1,1'-联苯）-4,4'二胺（TPD）和WD8- ç -1-S拥有最小空穴重组能（λ _ħ）在被调查分子中的价值。杂原子的引入显着影响WD8- c -1及其衍生物的短路电流密度和开路光电压特性。