D-π-A有机光电材料电子态能级调控的密度泛函研究

Study on density functional of electron energy level tuning to D-π-A organic opto-materials

应用密度泛函理论计算了4个D-π-A有机分子的前线轨道能级和电子跃迁光谱。结果表明,在电子给体三苯胺基上引入额外的电子基团,可以有效地提高最高占据分子轨道能级,由此缩小了最高占据分子轨道和最低未占据轨道之间的能级差,导致由电子态跃迁产生的吸收光谱发生了红移。

The frontier orbital energy level and electronic transition spectrum of 4 D-π-A organic molecules are calculated with density functional theory, and the results show that the introduction of extra electron groups into the electron donor triphenylamine can effectively improve the highest occupied energy level and decrease the difference between the occupied energy level and the lowest unoccupied energy level. As the consequence, the absorb spectrum brought by the electron transition has the bathochromic shift