A-π-D-π-A型吲哚类染料敏化剂的光电特性

鲁效庆,张全德,魏淑贤

Theoretical Study on Photoelectric Characteristic of A-π-D-π-A Indole-based Dye Sensitizers

Xiaoqing LU,Quande ZHANG,Shuxian WEI

表1 纯有机染料最大吸收峰对应光跃迁的垂直激发能(EV, eV)、吸收强度(ƒ)、相对轨道贡献以及最大光捕获效率和相对光捕获效率

Table 1 Excitation energies (EV, eV), absorption intensities (ƒ), relative orbital contributions, and LHEmax and RLHE for the optical transition of all dyes sensitizers

Dyes λmax/nm EV/eV f LHEmax RLHE Compositions QX02 462.1 2.68 1.401 96.0% 1.00 H→L(62%) 1 463.6 2.67 2.793 99.9% 1.04 H→L(56%), H→L+1(11%) 2 476.2 2.60 3.433 99.9% 1.04 H→L(53%), H→L+1(13%) 3 544.0 2.28 3.466 99.9% 1.04 H→L(55%), H-1→L+1(12%) 4 462.8 2.75 3.049 99.9% 1.04 H-1→L(54%), H-1→L+1(13%) 5 469.1 2.65 3.862 99.9% 1.04 H-1→L(56%), H-1→L+1(10%) 6 524.5 2.36 3.893 99.9% 1.04 H-1→L(53%),H-1→L+1(11%)